1-[(4-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol

• ChemBase ID: 87069
• Molecular Formular: C27H19ClO2
• Molecular Mass: 410.89156
• Monoisotopic Mass: 410.10735753
• SMILES: Oc1c(c2ccccc2cc1)C(c1c(ccc2ccccc12)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C27H19ClO2/c28-20-13-9-19(10-14-20)25(26-21-7-3-1-5-17(21)11-15-23(26)29)27-22-8-4-2-6-18(22)12-16-24(27)30/h1-16,25,29-30H
• InChIKey: LQWQJJSAUKFOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(4-chlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• Synonyms: 1-[(4-chlorophenyl)(2-hydroxy-1-naphthyl)methyl]-2-naphthol

Database IDs

• MDL Number: MFCD00029391
• PubChem SID: 162074185
• PubChem CID: 47966

CALCULATED PROPERTIES

• Acid pKa: 9.595827
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.4616957
• LogD (pH = 7.4): 7.4589853
• Log P: 7.4617305
• Molar Refractivity: 122.1058 cm^3
• Polarizability: 49.484894 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false