4-chloro-2-methylphenyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 189696
• Molecular Formular: C17H11ClO4
• Molecular Mass: 314.71984
• Monoisotopic Mass: 314.03458651
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Oc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C17H11ClO4/c1-10-8-12(18)6-7-14(10)21-16(19)13-9-11-4-2-3-5-15(11)22-17(13)20/h2-9H,1H3
• InChIKey: JOSHIGCMBZVQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylphenyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: 4-chloro-2-methylphenyl 2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164245606
• PubChem CID: 720813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5252547
• LogD (pH = 7.4): 4.5252547
• Log P: 4.5252547
• Molar Refractivity: 82.0156 cm^3
• Polarizability: 31.52675 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds