(2E)-2-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 228305
• Molecular Formular: C24H22O5
• Molecular Mass: 390.42848
• Monoisotopic Mass: 390.1467238
• SMILES: C(=C\c1cc(c(c(c1)OC)OC)OC)(/C(=O)O)\c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1cc(/C=C(\c2ccc(cc2)c2ccccc2)/C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C24H22O5/c1-27-21-14-16(15-22(28-2)23(21)29-3)13-20(24(25)26)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,25,26)/b20-13+
• InChIKey: BGBZINXZBCPRCI-DEDYPNTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
• Synonyms: 2-Biphenyl-4-yl-3-(3,4,5-trimethoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD03152434
• PubChem SID: 164284215
• PubChem CID: 2345062

CALCULATED PROPERTIES

• Acid pKa: 3.9012754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3739195
• LogD (pH = 7.4): 1.7654537
• Log P: 4.9783854
• Molar Refractivity: 112.0378 cm^3
• Polarizability: 44.36522 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.775

Product Information

• Purity: 95%