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

• ChemBase ID: 193719
• Molecular Formular: C27H21ClO8
• Molecular Mass: 508.90384
• Monoisotopic Mass: 508.09249531
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1c(Cl)cccc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H21ClO8/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: CUCHTFZXDHNHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249629
• PubChem CID: 1426515

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.6513677
• LogD (pH = 7.4): 5.6513677
• Log P: 5.6513677
• Molar Refractivity: 132.0973 cm^3
• Polarizability: 50.69357 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