7-[2-(4-chlorophenyl)-2-oxoethoxy]-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 186995
• Molecular Formular: C19H15ClO4
• Molecular Mass: 342.773
• Monoisotopic Mass: 342.06588664
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccc(cc1)Cl)cc2)C)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H15ClO4/c1-11-12(2)19(22)24-18-9-15(7-8-16(11)18)23-10-17(21)13-3-5-14(20)6-4-13/h3-9H,10H2,1-2H3
• InChIKey: ZRYSIWWDHPTVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164242905
• PubChem CID: 853123

CALCULATED PROPERTIES

• Acid pKa: 16.64522
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1569004
• LogD (pH = 7.4): 4.1569004
• Log P: 4.1569004
• Molar Refractivity: 91.3574 cm^3
• Polarizability: 35.264065 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