ethyl 3-(3,4-dimethoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193630
• Molecular Formular: C28H26O8
• Molecular Mass: 490.50124
• Monoisotopic Mass: 490.16276779
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCc1ccc(cc1)OC)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCc3ccc(cc3)OC)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H26O8/c1-5-34-28(30)27-25(18-8-13-22(32-3)24(14-18)33-4)26(29)21-12-11-20(15-23(21)36-27)35-16-17-6-9-19(31-2)10-7-17/h6-15H,5,16H2,1-4H3
• InChIKey: NOLIQVMXEBMSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-7-[(4-methoxyphenyl)methoxy]-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164249540
• PubChem CID: 1415316

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.795018
• LogD (pH = 7.4): 4.795018
• Log P: 4.795018
• Molar Refractivity: 133.0286 cm^3
• Polarizability: 51.23401 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds