Molecule ID: 5281787

IUPAC Name: 2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description: The molecule is an alkyl caffeate ester in which 2-phenylethyl is the alkyl component. It has a role as an antineoplastic agent, an anti-inflammatory agent, an immunomodulator, a metabolite, an antioxidant, a neuroprotective agent, an antiviral agent and an antibacterial agent.

SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1

SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 4.2