7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 188064
• Molecular Formular: C25H27ClO4
• Molecular Mass: 426.93248
• Monoisotopic Mass: 426.15978702
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1ccc(cc1)Cl)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClO4/c1-4-5-6-7-8-21-16(2)20-13-14-23(17(3)24(20)30-25(21)28)29-15-22(27)18-9-11-19(26)12-10-18/h9-14H,4-8,15H2,1-3H3
• InChIKey: PTXHISMIBWWFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-hexyl-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164243974
• PubChem CID: 1774082

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 16.648989
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.893165
• LogD (pH = 7.4): 6.893165
• Log P: 6.893165
• Molar Refractivity: 119.4036 cm^3
• Polarizability: 46.224174 Å^3
• Polar Surface Area: 52.6 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds