| CAS Number | 1190221-43-2 |
| Catalog Number | AG01EOE2(AGN-PC-3H46C5) |
| Chemical Name | TM5441 |
| IUPAC Name | 5-chloro-2-[[2-[2-[3-(furan-3-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoic acid |
| InChI | InChI=1S/C21H17ClN2O6/c22-15-4-5-18(17(9-15)21(27)28)24-20(26)12-30-11-19(25)23-16-3-1-2-13(8-16)14-6-7-29-10-14/h1-10H,11-12H2,(H,23,25)(H,24,26)(H,27,28) |
| InChI Key | BGGMLMAPVODXAU-UHFFFAOYSA-N |
| MDL Number | MFCD01818762 |
| Molecular Formula | C21H17ClN2O6 |
| Molecular Weight | 428.8225 |
| SMILES | N(C(=O)COCC(=O)Nc1c(C(=O)O)cc(cc1)Cl)c1cc(ccc1)c1ccoc1 |
| Synonyms | TM5441,
TM5441,
1190221-43-2,
TM 5441,
BGGMLMAPVODXAU-UHFFFAOYSA-N,
SCHEMBL1016107,
EX-A2553,
ZINC115039082,
CS-6909,
HY-101761,
AK00798810,
5-chloro-2-([(2-([3-(furan-3-yl)phenyl]amino)-2-oxoethoxy)acetyl]amino)benzoic acid,
5-chloro-2-(2-(2-((3-(furan-3-yl)phenyl)amino)-2-oxoethoxy)acetamido)benzoic acid,
5-Chloro-2-(2-(2-(3-(furan-3-yl)phenylamino)-2-oxoethoxy)acetamido)benzoic acid,
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| Complexity | 618 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 428.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 428.825g/mol |
| Monoisotopic Mass | 428.078g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 118A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number