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

• ChemBase ID: 192696
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: C(=O)(c1c(OC)cccc1)Oc1c(C(=O)/C=C/c2c(OC)cccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)OC(=O)c1ccccc1OC)C(=O)/C=C/c1ccccc1OC
• InChI: InChI=1S/C25H22O6/c1-28-18-13-14-19(21(26)15-12-17-8-4-6-10-22(17)29-2)24(16-18)31-25(27)20-9-5-7-11-23(20)30-3/h4-16H,1-3H3/b15-12+
• InChIKey: LAZREKKKJARZOH-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248606
• PubChem CID: 5734802

CALCULATED PROPERTIES

• Acid pKa: 15.897892
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.078747
• LogD (pH = 7.4): 5.078747
• Log P: 5.078747
• Molar Refractivity: 118.0695 cm^3
• Polarizability: 45.037308 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