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

• ChemBase ID: 186723
• Molecular Formular: C23H14Cl2O4
• Molecular Mass: 425.26086
• Monoisotopic Mass: 424.02691429
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C23H14Cl2O4/c24-16-8-6-15(7-9-16)20(26)13-28-22-12-21-18(10-19(22)25)17(11-23(27)29-21)14-4-2-1-3-5-14/h1-12H,13H2
• InChIKey: YGKGIZUKTGWINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[2-(4-chlorophenyl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[2-(4-chlorophenyl)-2-oxoethoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164242633
• PubChem CID: 1583656

CALCULATED PROPERTIES

• Acid pKa: 16.593449
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4991984
• LogD (pH = 7.4): 5.4991984
• Log P: 5.4991984
• Molar Refractivity: 121.0758 cm^3
• Polarizability: 43.0547 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds