8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decane

• ChemBase ID: 164508
• Molecular Formular: C14H17ClO2
• Molecular Mass: 252.73658
• Monoisotopic Mass: 252.09170746
• SMILES: c1c(ccc(c1)C1CCC2(CC1)OCCO2)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C14H17ClO2/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h1-4,12H,5-10H2
• InChIKey: YUHLEBUZROOCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decane
• IUPAC Traditional name: 8-(4-chlorophenyl)-1,4-dioxaspiro[4.5]decane
• Synonyms: 1-Chloro-2-(diphenylmethyl)benzene; (2-Chlorophenyl)diphenylmethane

Database IDs

• CAS Number: 56153-60-7
• PubChem SID: 162258643
• PubChem CID: 14617879

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7732022
• LogD (pH = 7.4): 3.7732022
• Log P: 3.7732022
• Molar Refractivity: 67.9454 cm^3
• Polarizability: 26.773426 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C377895

(2-Chlorophenyl)diphenylmethane is a triarylmethane with antiproliferative activity. (2-Chlorophenyl)diphenylmethane is an impurity of the antifungal agent Clotrimazole (C587400).

REFERENCES

• Al-Qawasmeh, R.A. et al.: Bioorg. Med. Chem. Lett., 14, 347 (2004)