2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 2-methylbenzoate

• ChemBase ID: 192078
• Molecular Formular: C26H24O6
• Molecular Mass: 432.46516
• Monoisotopic Mass: 432.15728849
• SMILES: c1(c(C(=O)/C=C/c2cc(c(cc2)OC)OC)ccc(c1)OC)OC(=O)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC(=O)c1ccccc1C)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H24O6/c1-17-7-5-6-8-20(17)26(28)32-24-16-19(29-2)11-12-21(24)22(27)13-9-18-10-14-23(30-3)25(15-18)31-4/h5-16H,1-4H3/b13-9+
• InChIKey: HVBYFMWZBMYFSC-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 2-methylbenzoate
• IUPAC Traditional name: 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 2-methylbenzoate

Database IDs

• PubChem SID: 164247988
• PubChem CID: 5734974

CALCULATED PROPERTIES

• Acid pKa: 16.467052
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5921683
• LogD (pH = 7.4): 5.5921683
• Log P: 5.5921683
• Molar Refractivity: 123.1107 cm^3
• Polarizability: 46.799683 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds