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

• ChemBase ID: 87068
• Molecular Formular: C28H22O3
• Molecular Mass: 406.47248
• Monoisotopic Mass: 406.15689456
• SMILES: Oc1c(c2ccccc2cc1)C(c1c(ccc2ccccc12)O)c1ccccc1OC
• Canonical SMILES: COc1ccccc1C(c1c(O)ccc2c1cccc2)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C28H22O3/c1-31-25-13-7-6-12-22(25)28(26-20-10-4-2-8-18(20)14-16-23(26)29)27-21-11-5-3-9-19(21)15-17-24(27)30/h2-17,28-30H,1H3
• InChIKey: GVQAEHLSGDWCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00029387
• PubChem SID: 162074184
• PubChem CID: 2801599

CALCULATED PROPERTIES

• Acid pKa: 9.5613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.699977
• LogD (pH = 7.4): 6.697043
• Log P: 6.7000146
• Molar Refractivity: 123.7642 cm^3
• Polarizability: 50.18336 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false