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

• ChemBase ID: 196129
• Molecular Formular: C27H23BrO7
• Molecular Mass: 539.37132
• Monoisotopic Mass: 538.06271508
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCc1ccc(Br)cc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCc3ccc(cc3)Br)ccc2c(=O)c1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H23BrO7/c1-4-33-27(30)26-24(17-7-12-21(31-2)23(13-17)32-3)25(29)20-11-10-19(14-22(20)35-26)34-15-16-5-8-18(28)9-6-16/h5-14H,4,15H2,1-3H3
• InChIKey: BBUMLOUIJAHKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252039
• PubChem CID: 1800132

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.721442
• LogD (pH = 7.4): 5.721442
• Log P: 5.721442
• Molar Refractivity: 134.1882 cm^3
• Polarizability: 51.48348 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds