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

• ChemBase ID: 187514
• Molecular Formular: C18H13ClO4
• Molecular Mass: 328.74642
• Monoisotopic Mass: 328.05023658
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H13ClO4/c1-11-8-18(21)23-17-9-14(6-7-15(11)17)22-10-16(20)12-2-4-13(19)5-3-12/h2-9H,10H2,1H3
• InChIKey: BOTWKVLTVCVWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243424
• PubChem CID: 788629

CALCULATED PROPERTIES

• Acid pKa: 16.645494
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.76135
• LogD (pH = 7.4): 3.76135
• Log P: 3.76135
• Molar Refractivity: 87.0003 cm^3
• Polarizability: 33.427788 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