2-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-chromen-4-one

• ChemBase ID: 127017
• Molecular Formular: C31H24O3
• Molecular Mass: 444.52046
• Monoisotopic Mass: 444.17254463
• SMILES: C1C(Cc2ccccc2C1c1c(oc2ccccc2c1=O)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Oc1oc2ccccc2c(=O)c1C1CC(Cc2c1cccc2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,33H,18-19H2
• InChIKey: NZOWVZVFSVRNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-chromen-4-one
• IUPAC Traditional name: difenacoum
• Synonyms: Diphenacoum; Difenacoum

Database IDs

• CAS Number: 56073-07-5
• PubChem SID: 162221340
• PubChem CID: 54676884; 41735
• KEGG ID: C16807
• Wikipedia Title: Difenacoum

CALCULATED PROPERTIES

• Acid pKa: 8.194762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.627841
• LogD (pH = 7.4): 7.564125
• Log P: 7.628717
• Molar Refractivity: 143.7881 cm^3
• Polarizability: 52.93639 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 211.0 – 215.0 °C (98.7% wlw)
• Density: 1.27 (98.7% w/w)