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

• ChemBase ID: 193804
• Molecular Formular: C26H19BrO6
• Molecular Mass: 507.32946
• Monoisotopic Mass: 506.03650033
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1c(C)cccc1)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OC(=O)c1ccccc1C
• InChI: InChI=1S/C26H19BrO6/c1-3-31-26(30)24-22(16-8-10-17(27)11-9-16)23(28)20-13-12-18(14-21(20)33-24)32-25(29)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3
• InChIKey: BWJJGELMYAAACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249714
• PubChem CID: 1603773

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.64484
• LogD (pH = 7.4): 6.64484
• Log P: 6.64484
• Molar Refractivity: 127.0301 cm^3
• Polarizability: 48.24018 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds