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117292-80-5 | 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 2-phenylethyl ester, (2E)-
CAS No: 117292-80-5 Catalog No: AG000E2B MDL No:MFCD28347679
Product Description
Catalog Number:
AG000E2B
Chemical Name:
2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 2-phenylethyl ester, (2E)-
CAS Number:
117292-80-5
Molecular Formula:
C18H18O4
Molecular Weight:
298.3331
MDL Number:
MFCD28347679
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
SMILES:
COc1ccc(cc1O)/C=C/C(=O)OCCc1ccccc1
NSC Number:
666256
Properties
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
Literature
| Title | Journal |
|---|---|
| Inhibitory effects of caffeic acid phenethyl ester derivatives on replication of hepatitis C virus. | PloS one 20130101 |
| CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: exploration of a binding mode at the active site. | Journal of medicinal chemistry 20020214 |
| Hydroxylated aromatic inhibitors of HIV-1 integrase. | Journal of medicinal chemistry 19951013 |
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