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

• ChemBase ID: 193737
• Molecular Formular: C27H21BrO8
• Molecular Mass: 553.35484
• Monoisotopic Mass: 552.04197963
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1c(Br)cccc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1ccccc1Br
• InChI: InChI=1S/C27H21BrO8/c1-4-34-27(31)25-23(15-9-12-20(32-2)22(13-15)33-3)24(29)18-11-10-16(14-21(18)36-25)35-26(30)17-7-5-6-8-19(17)28/h5-14H,4H2,1-3H3
• InChIKey: WTCZXGNIVNIYCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249647
• PubChem CID: 1426456

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.816076
• LogD (pH = 7.4): 5.816076
• Log P: 5.816076
• Molar Refractivity: 134.9153 cm^3
• Polarizability: 51.590897 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds