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

• ChemBase ID: 189793
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)/C=C/c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H18O6/c1-13-10-21(23)27-18-12-15(6-7-16(13)18)26-20(22)9-5-14-4-8-17(24-2)19(11-14)25-3/h4-12H,1-3H3/b9-5+
• InChIKey: MJNODETYTMZOBA-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245703
• PubChem CID: 1050052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.967438
• LogD (pH = 7.4): 3.967438
• Log P: 3.967438
• Molar Refractivity: 100.3056 cm^3
• Polarizability: 38.27769 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds