7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-hexyl-4-methyl-2H-chromen-2-one

• ChemBase ID: 188890
• Molecular Formular: C24H25ClO4
• Molecular Mass: 412.9059
• Monoisotopic Mass: 412.14413696
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccc(cc1)Cl)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClO4/c1-3-4-5-6-7-21-16(2)20-13-12-19(14-23(20)29-24(21)27)28-15-22(26)17-8-10-18(25)11-9-17/h8-14H,3-7,15H2,1-2H3
• InChIKey: CEGUMRPBMFHUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-hexyl-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one

Database IDs

• PubChem SID: 164244800
• PubChem CID: 1637049

CALCULATED PROPERTIES

• Acid pKa: 16.64518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3797436
• LogD (pH = 7.4): 6.3797436
• Log P: 6.3797436
• Molar Refractivity: 114.3624 cm^3
• Polarizability: 44.4583 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds