[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Phenylbenzofurans

Organic compounds

Organoheterocyclic compounds

Benzofurans

Phenylbenzofurans

Calculated Property

kind Value Source
logP 1.73 ALOGPS
logS -3.8 ALOGPS
Water Solubility 7.14e-02 g/l ALOGPS
logP 2.47 ChemAxon
IUPAC Name [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid ChemAxon
Traditional IUPAC Name 1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)-1-phosphonoethylphosphonic acid ChemAxon
Molecular Weight 448.2996 ChemAxon
Monoisotopic Weight 448.047690576 ChemAxon
SMILES OC(CC1=CC(=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1)(P(O)(O)=O)P(O)(O)=O ChemAxon
Molecular Formula C20H18O8P2 ChemAxon
InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27) ChemAxon
InChIKey InChIKey=BYVXAUZOTGITQZ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 148.43 ChemAxon
Refractivity 109.59 ChemAxon
Polarizability 41.28 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 0.69 ChemAxon
pKa (strongest basic) -3.8 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

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