(1-HYDROXY-1-PHOSPHONO-2-[1,1′;3′,1”]TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.

M-terphenyls

Organic compounds

Benzenoids

Benzene and substituted derivatives

Terphenyls

Calculated Property

kind Value Source
logP 1.82 ALOGPS
logS -3.6 ALOGPS
Water Solubility 1.17e-01 g/l ALOGPS
logP 2.75 ChemAxon
IUPAC Name {1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid ChemAxon
Traditional IUPAC Name 1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid ChemAxon
Molecular Weight 434.3161 ChemAxon
Monoisotopic Weight 434.068426018 ChemAxon
SMILES OC(CC1=CC=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O ChemAxon
Molecular Formula C20H20O7P2 ChemAxon
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) ChemAxon
InChIKey InChIKey=YXQQNSYZOQHKHD-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 135.29 ChemAxon
Refractivity 109.55 ChemAxon
Polarizability 41.4 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 0.69 ChemAxon
pKa (strongest basic) -5.2 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) : in Escherichia coli (strain K12)