7-[2-(4-chlorophenyl)-2-oxoethoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 209811
• Molecular Formular: C26H15ClO6
• Molecular Mass: 458.8467
• Monoisotopic Mass: 458.05571588
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCC(=O)c1ccc(cc1)Cl)cc2
• Canonical SMILES: Clc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H15ClO6/c27-17-7-5-15(6-8-17)22(28)14-31-18-9-10-19-20(13-25(29)32-24(19)12-18)21-11-16-3-1-2-4-23(16)33-26(21)30/h1-13H,14H2
• InChIKey: IFDHENSIJMMRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164265721
• PubChem CID: 1788344

CALCULATED PROPERTIES

• Acid pKa: 16.642458
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.587397
• LogD (pH = 7.4): 4.5873966
• Log P: 4.587397
• Molar Refractivity: 121.9018 cm^3
• Polarizability: 46.55352 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds