propan-2-yl 2-{[3-(2-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 191359
• Molecular Formular: C20H17ClO5
• Molecular Mass: 372.79898
• Monoisotopic Mass: 372.07645132
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC(C)C)cc2)c1c(Cl)cccc1
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1Cl)C
• InChI: InChI=1S/C20H17ClO5/c1-12(2)26-19(22)11-24-13-7-8-15-18(9-13)25-10-16(20(15)23)14-5-3-4-6-17(14)21/h3-10,12H,11H2,1-2H3
• InChIKey: YWHDXYWHRPTMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[3-(2-chlorophenyl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: isopropyl 2-{[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164247269
• PubChem CID: 1185776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.181202
• LogD (pH = 7.4): 4.181202
• Log P: 4.181202
• Molar Refractivity: 97.0293 cm^3
• Polarizability: 37.818935 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds