2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl 3-methoxybenzoate

• ChemBase ID: 192337
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(OC(=O)c2cc(OC)ccc2)ccc(c1)C)C(=O)/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc(cc1C(=O)/C=C/c1ccccc1OC)C
• InChI: InChI=1S/C25H22O5/c1-17-11-14-24(30-25(27)19-8-6-9-20(16-19)28-2)21(15-17)22(26)13-12-18-7-4-5-10-23(18)29-3/h4-16H,1-3H3/b13-12+
• InChIKey: FUHGVPWCAPVBAI-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl 3-methoxybenzoate
• IUPAC Traditional name: 2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl 3-methoxybenzoate

Database IDs

• PubChem SID: 164248247
• PubChem CID: 5734781

CALCULATED PROPERTIES

• Acid pKa: 15.72965
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.74984
• LogD (pH = 7.4): 5.74984
• Log P: 5.74984
• Molar Refractivity: 116.6475 cm^3
• Polarizability: 44.282055 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds