[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid

C34H32F4O9P2 — CID 171347199

IUPAC[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)OC(=O)c1cc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)ccc1C(F)(F)P(=O)(O)O
InChIInChI=1S/C34H32F4O9P2/c1-22(2)47-31(40)28-19-24(15-18-29(28)34(37,38)49(44,45)46)21-32(26-11-7-4-8-12-26,30(39)25-9-5-3-6-10-25)20-23-13-16-27(17-14-23)33(35,36)48(41,42)43/h3-19,22H,20-21H2,1-2H3,(H2,41,42,43)(H2,44,45,46)
InChIKeyATKHRGIHWVRSDI-UHFFFAOYSA-N
MW722.56 g/mol
LogP7.31
Rot. Bonds13

About [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid

[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid (PubChem CID 171347199) has the molecular formula C34H32F4O9P2 and a molecular weight of 722.56 g/mol. Its IUPAC name is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid
PubChem CID171347199
Molecular FormulaC34H32F4O9P2
Molecular Weight722.56 g/mol
Exact Mass722.15
IUPAC Name[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)OC(=O)c1cc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)ccc1C(F)(F)P(=O)(O)O
InChIInChI=1S/C34H32F4O9P2/c1-22(2)47-31(40)28-19-24(15-18-29(28)34(37,38)49(44,45)46)21-32(26-11-7-4-8-12-26,30(39)25-9-5-3-6-10-25)20-23-13-16-27(17-14-23)33(35,36)48(41,42)43/h3-19,22H,20-21H2,1-2H3,(H2,41,42,43)(H2,44,45,46)
InChIKeyATKHRGIHWVRSDI-UHFFFAOYSA-N
XLogP7.31
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.56
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid (CID 171347199) is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid is CC(C)OC(=O)c1cc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)ccc1C(F)(F)P(=O)(O)O.
What is the InChIKey of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ATKHRGIHWVRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4O9P2/c1-22(2)47-31(40)28-19-24(15-18-29(28)34(37,38)49(44,45)46)21-32(26-11-7-4-8-12-26,30(39)25-9-5-3-6-10-25)20-23-13-16-27(17-14-23)33(35,36)48(41,42)43/h3-19,22H,20-21H2,1-2H3,(H2,41,42,43)(H2,44,45,46).
What are the key properties of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid has a molecular weight of 722.56 g/mol, XLogP of 7.31, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]-2-propan-2-yloxycarbonylphenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 171347199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).