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

• ChemBase ID: 191809
• Molecular Formular: C26H24O6
• Molecular Mass: 432.46516
• Monoisotopic Mass: 432.15728849
• SMILES: C(=O)(c1c(OC)cccc1)Oc1c(C(=O)/C=C/c2cc(c(cc2)OC)OC)cc(cc1)C
• Canonical SMILES: COc1cc(/C=C/C(=O)c2cc(C)ccc2OC(=O)c2ccccc2OC)ccc1OC
• InChI: InChI=1S/C26H24O6/c1-17-9-13-23(32-26(28)19-7-5-6-8-22(19)29-2)20(15-17)21(27)12-10-18-11-14-24(30-3)25(16-18)31-4/h5-16H,1-4H3/b12-10+
• InChIKey: XBVNMIICLWMPFS-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247719
• PubChem CID: 5734993

CALCULATED PROPERTIES

• Acid pKa: 16.297228
• 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: 46.80067 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