ethyl 3-(4-bromophenyl)-7-(2-methoxybenzoyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193717
• Molecular Formular: C26H19BrO7
• Molecular Mass: 523.32886
• Monoisotopic Mass: 522.03141495
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1c(OC)cccc1)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H19BrO7/c1-3-32-26(30)24-22(15-8-10-16(27)11-9-15)23(28)18-13-12-17(14-21(18)34-24)33-25(29)19-6-4-5-7-20(19)31-2/h4-14H,3H2,1-2H3
• InChIKey: DFWVERZRMIPJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-bromophenyl)-7-(2-methoxybenzoyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(4-bromophenyl)-7-(2-methoxybenzoyloxy)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164249627
• PubChem CID: 1585617

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.973747
• LogD (pH = 7.4): 5.973747
• Log P: 5.973747
• Molar Refractivity: 128.4521 cm^3
• Polarizability: 49.036865 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds