3-(2-chlorophenyl)-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 189560
• Molecular Formular: C24H17ClO6
• Molecular Mass: 436.84118
• Monoisotopic Mass: 436.07136594
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1Cl
• InChI: InChI=1S/C24H17ClO6/c1-28-20-10-7-14(11-22(20)29-2)24(27)31-15-8-9-17-21(12-15)30-13-18(23(17)26)16-5-3-4-6-19(16)25/h3-13H,1-2H3
• InChIKey: AADGYBYPLUNFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(2-chlorophenyl)-4-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164245470
• PubChem CID: 1562842

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.287706
• LogD (pH = 7.4): 5.287706
• Log P: 5.287706
• Molar Refractivity: 115.2743 cm^3
• Polarizability: 44.354275 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds