ethyl 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 199211
• Molecular Formular: C27H21ClO7
• Molecular Mass: 492.90444
• Monoisotopic Mass: 492.09758069
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)Cl)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OCC(=O)c3ccc(cc3)Cl)ccc2c(=O)c1c1ccccc1OC
• InChI: InChI=1S/C27H21ClO7/c1-3-33-27(31)26-24(19-6-4-5-7-22(19)32-2)25(30)20-13-12-18(14-23(20)35-26)34-15-21(29)16-8-10-17(28)11-9-16/h4-14H,3,15H2,1-2H3
• InChIKey: HJHKYDOQNZMSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164255121
• PubChem CID: 1535722

CALCULATED PROPERTIES

• Acid pKa: 16.63077
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.2221546
• LogD (pH = 7.4): 5.2221546
• Log P: 5.2221546
• Molar Refractivity: 130.1961 cm^3
• Polarizability: 49.98379 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