3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 196354
• Molecular Formular: C26H20O6
• Molecular Mass: 428.4334
• Monoisotopic Mass: 428.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)/C=C/c1ccccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C26H20O6/c1-29-22-12-9-18(14-24(22)30-2)21-16-31-23-15-19(10-11-20(23)26(21)28)32-25(27)13-8-17-6-4-3-5-7-17/h3-16H,1-2H3/b13-8+
• InChIKey: DFMXHYFHHPERCA-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164252264
• PubChem CID: 1522948

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.222252
• LogD (pH = 7.4): 5.222252
• Log P: 5.222252
• Molar Refractivity: 120.2152 cm^3
• Polarizability: 45.994976 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds