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

• ChemBase ID: 197009
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)/C=C/c1ccccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H22O6/c1-17-26(19-10-13-22(30-2)24(15-19)31-3)27(29)21-12-11-20(16-23(21)32-17)33-25(28)14-9-18-7-5-4-6-8-18/h4-16H,1-3H3/b14-9+
• InChIKey: TWWZIQPFPUBQKO-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252919
• PubChem CID: 1522946

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.424325
• LogD (pH = 7.4): 5.424325
• Log P: 5.424325
• Molar Refractivity: 126.0343 cm^3
• Polarizability: 47.835773 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