ethyl 7-(2-bromobenzoyloxy)-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193796
• Molecular Formular: C26H19BrO7
• Molecular Mass: 523.32886
• Monoisotopic Mass: 522.03141495
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1c(Br)cccc1)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)OC)OC(=O)c1ccccc1Br
• InChI: InChI=1S/C26H19BrO7/c1-3-32-26(30)24-22(15-8-10-16(31-2)11-9-15)23(28)19-13-12-17(14-21(19)34-24)33-25(29)18-6-4-5-7-20(18)27/h4-14H,3H2,1-2H3
• InChIKey: KWHVHDVBNVAHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249706
• PubChem CID: 1580944

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: 49.0372 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