5-methoxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl 2-methylbenzoate

• ChemBase ID: 192738
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(C(=O)/C=C/c2c(OC)cccc2)ccc(c1)OC)OC(=O)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC(=O)c1ccccc1C)C(=O)/C=C/c1ccccc1OC
• InChI: InChI=1S/C25H22O5/c1-17-8-4-6-10-20(17)25(27)30-24-16-19(28-2)13-14-21(24)22(26)15-12-18-9-5-7-11-23(18)29-3/h4-16H,1-3H3/b15-12+
• InChIKey: SFBIPDQOPNSKCD-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl 2-methylbenzoate
• IUPAC Traditional name: 5-methoxy-2-[(2E)-3-(2-methoxyphenyl)prop-2-enoyl]phenyl 2-methylbenzoate

Database IDs

• PubChem SID: 164248648
• PubChem CID: 5734681

CALCULATED PROPERTIES

• Acid pKa: 15.898647
• 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: 44.28329 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