7-[2-(4-chlorophenyl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 187211
• Molecular Formular: C17H11ClO4
• Molecular Mass: 314.71984
• Monoisotopic Mass: 314.03458651
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C17H11ClO4/c18-13-5-1-11(2-6-13)15(19)10-21-14-7-3-12-4-8-17(20)22-16(12)9-14/h1-9H,10H2
• InChIKey: ANNQNLLWOKYDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164243121
• PubChem CID: 853114

CALCULATED PROPERTIES

• Acid pKa: 16.646172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4619553
• LogD (pH = 7.4): 3.4619553
• Log P: 3.4619553
• Molar Refractivity: 82.7183 cm^3
• Polarizability: 31.593086 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds