| CAS Number | 117292-80-5 |
| Catalog Number | AG000E2B(AGN-PC-0PAA7Q) |
| Chemical Name | 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 2-phenylethyl ester, (2E)- |
| IUPAC Name | 2-phenylethyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| InChI | InChI=1S/C18H18O4/c1-21-17-9-7-15(13-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+ |
| InChI Key | LDEGDBUJVGNJEU-CSKARUKUSA-N |
| MDL Number | MFCD28347679 |
| Molecular Formula | C18H18O4 |
| Molecular Weight | 298.3331 |
| NSC Number | 666256 |
| SMILES | O=C(OCCC1=CC=CC=C1)/C=C/C2=CC=C(OC)C(O)=C2 |
| Synonyms | (E)-Phenethyl 3-(3-hydroxy-4-methoxyphenyl)acrylate,
NSC666256,
CHEMBL131680,
117292-80-5,
AC1NV4OC,
AC1Q66QO,
phenylethyl-trans-isoferulate,
2-phenylethyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate,
ZINC1642022,
BDBM50029215,
MFCD28347679,
NSC-666256,
CS-0012598,
.beta.-Phenylethyl 3-hydroxy-4-methoxycinnamate,
3-Hydroxy-4-methoxycinnamic acid phenethyl ester,
phenethyl (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate,
phenethyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate,
3-(3-Hydroxy-4-methoxy-phenyl)-acrylic acid phenethyl ester,
(E)-3-(3-Hydroxy-4-methoxy-phenyl)-acrylic acid phenethyl ester,
CID5468215,
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| Complexity | 360 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 298.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.338g/mol |
| Monoisotopic Mass | 298.121g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
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Certificate of Analysis
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