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

• ChemBase ID: 78876
• Molecular Formular: C27H19ClO2
• Molecular Mass: 410.89156
• Monoisotopic Mass: 410.10735753
• SMILES: Clc1c(cccc1)C(c1c(ccc2ccccc12)O)c1c(ccc2ccccc12)O
• Canonical SMILES: Clc1ccccc1C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C27H19ClO2/c28-22-12-6-5-11-21(22)27(25-19-9-3-1-7-17(19)13-15-23(25)29)26-20-10-4-2-8-18(20)14-16-24(26)30/h1-16,27,29-30H
• InChIKey: FAWXCJYVBLXPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276821
• PubChem SID: 162043639
• PubChem CID: 2774383

CALCULATED PROPERTIES

• Acid pKa: 9.570836
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.461694
• LogD (pH = 7.4): 7.458823
• Log P: 7.4617305
• Molar Refractivity: 122.1058 cm^3
• Polarizability: 49.489708 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false