[1-HYDROXY-2-(1,1′:3′,1”-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(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 1.84 ALOGPS
logS -3.9 ALOGPS
Water Solubility 5.26e-02 g/l ALOGPS
logP 2.49 ChemAxon
IUPAC Name {1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid ChemAxon
Traditional IUPAC Name 1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethylphosphonic acid ChemAxon
Molecular Weight 450.3155 ChemAxon
Monoisotopic Weight 450.06334064 ChemAxon
SMILES OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O ChemAxon
Molecular Formula C20H20O8P2 ChemAxon
InChI InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) ChemAxon
InChIKey InChIKey=NWIARQRYIRVYCM-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 144.52 ChemAxon
Refractivity 111.04 ChemAxon
Polarizability 42.21 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 0.65 ChemAxon
pKa (strongest basic) -4.9 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)