{1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid

• ChemBase ID: 5053
• Molecular Formular: C20H20O7P2
• Molecular Mass: 434.316122
• Monoisotopic Mass: 434.06842624
• SMILES: c1ccccc1c1cc(ccc1)c1cc(ccc1)CC(P(=O)(O)O)(P(=O)(O)O)O
• Canonical SMILES: OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
• InChIKey: YXQQNSYZOQHKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid
• IUPAC Traditional name: 1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid
• Synonyms: (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID

Database IDs

• PubChem SID: 160968484; 99443875
• PubChem CID: 16086422

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.6852656
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.8540753
• LogD (pH = 7.4): -2.180751
• Log P: 2.7549741
• Molar Refractivity: 109.554 cm^3
• Polarizability: 44.833107 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.82
• LOG S: -3.57
• Solubility (Water): 1.17e-01 g/l

DETAILS

DrugBank - DB07404

Drug information: experimental