AG01CB65

142569-69-5 | Benzoic acid,2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methylester, (S)-

AG01CB65

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CAS Number	142569-69-5
Catalog Number	AG01CB65(AGN-PC-0PSLP6)
Chemical Name	Benzoic acid,2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methylester, (S)-
IUPAC Name	methyl 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
InChI	InChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27,31H,12,16H2,1H3/b14-9+/t27-/m0/s1
InChI Key	KPCSDMZEMDMWKQ-SPNSGGJLSA-N
MDL Number	MFCD09835558
Molecular Formula	C28H24ClNO3
Molecular Weight	457.9481
SMILES	C(=Cc1cc([C@H](CCc2c(C(=O)OC)cccc2)O)ccc1)c1nc2c(cc1)ccc(c2)Cl
Synonyms	142569-69-5, 181139-72-0, (S)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate, Methyl [E]-2-[3-(S)-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate, (S,E)-Methyl 2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate, 2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]benzoic Acid Methyl Ester, METHYL 2-[(3S)-3-[3-[(1E)-2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-3-HYDROXYPROPYL]BENZOATE, C28H24ClNO3, methyl 2-[(3S)-3-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-hydroxy-propyl]benzoate, KPCSDMZEMDMWKQ-SPNSGGJLSA-N, SCHEMBL202013, SCHEMBL202015, Montelukast Related Impurity 4, BEN747, AMX10108, BCP10041, 9501AA, AC-602, AN-921, ZINC21983010, AKOS015896146, AKOS025310516, AC-8735, AN-7722, RL01760, 2-[(3S)-3-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, benzoic acid methyl ester, ACM181139720, AJ-79155, AK-59434, AK102661, BC677951, SC-44605, SC-45213, AX8069117, AX8234200, DB-065354, RT-008073, ST2414666, TC-154261, ST24036476, W3107, 139M720, I06-1663, I14-3263, J-521719, acid methyl ester [r-(e)-2-[3-[3-[2-(7-chloro-2), Methyl [E]-2-[3-(S)-[3-[2-(7-Chloro-2-quinolinyl)e, Methyl 2-[(3S)-3-[3-[(1E)-2-(7-chloro-2-quinolinyl, (S)-methyl2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate, 2-[3-(s)-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-benzoic acid, benzoic acid,2-[3-(s)-[3-(e)-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxy, methyl (S,E)-2-(3-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate, Methyl [E]-2-[3-(S)-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropy, methyl 2-((S)-3-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-hydroxypropyl)benzoate, methyl 2-[(3s)-[3-[(2e)-(7-chloro quinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate, (alphaS)-alpha-[2-(Methoxycarbonyl)phenethyl]-3-[2-(7-chloro-2-quinolinyl)vinyl]benzenemethanol, [r-(e)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoicacidmethylester, 2-[(S)-3-[3-[(E)-2-(7-Chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoic acid methyl ester, Benzoic acid, 2-[(3S)-3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester, METHYL 2-[(S)-3-{(E)-3-[2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL}-3-HYDROXYPROPYL]BENZOATE, METHYL1-[E]-2-[3-(S)-[3-[2-(7-CHLORO-2-QUINOLINYL)ETHENYL]PHENYL]-3-HYDROXYPROPY]BENZOATE, ACN-040138, CID9955783, methyl (e)-2-(3-(s)-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-hydroxypropyl)benzoate, Methyl 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxy-propyl]benzoate, methyl 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate,

Complexity	655
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Exact Mass	457.144g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	457.954g/mol
Monoisotopic Mass	457.144g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	59.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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