1-[(3,4-dichlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol

• ChemBase ID: 78875
• Molecular Formular: C27H18Cl2O2
• Molecular Mass: 445.33662
• Monoisotopic Mass: 444.06838518
• SMILES: Clc1cc(ccc1Cl)C(c1c(ccc2ccccc12)O)c1c(ccc2ccccc12)O
• Canonical SMILES: Oc1ccc2c(c1C(c1c(O)ccc3c1cccc3)c1ccc(c(c1)Cl)Cl)cccc2
• InChI: InChI=1S/C27H18Cl2O2/c28-21-12-9-18(15-22(21)29)25(26-19-7-3-1-5-16(19)10-13-23(26)30)27-20-8-4-2-6-17(20)11-14-24(27)31/h1-15,25,30-31H
• InChIKey: JYCJMWYFLAEPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)(2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-ol
• Synonyms: 1-[(3,4-dichlorophenyl)(2-hydroxy-1-naphthyl)methyl]-2-naphthol

Database IDs

• MDL Number: MFCD00276820
• PubChem SID: 162043638
• PubChem CID: 2774382

CALCULATED PROPERTIES

• Acid pKa: 9.593315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.065741
• LogD (pH = 7.4): 8.063014
• Log P: 8.065775
• Molar Refractivity: 126.9106 cm^3
• Polarizability: 51.30521 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false