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

• ChemBase ID: 193798
• Molecular Formular: C26H19BrO7
• Molecular Mass: 523.32886
• Monoisotopic Mass: 522.03141495
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1c(Br)cccc1)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccccc1OC)OC(=O)c1ccccc1Br
• InChI: InChI=1S/C26H19BrO7/c1-3-32-26(30)24-22(17-9-5-7-11-20(17)31-2)23(28)18-13-12-15(14-21(18)34-24)33-25(29)16-8-4-6-10-19(16)27/h4-14H,3H2,1-2H3
• InChIKey: FHBHVXHUQNFDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249708
• PubChem CID: 1611410

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: 49.039417 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds