4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid

C30H25F2O6P — CID 21265708

IUPAC4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid
SMILESO=C(O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25F2O6P/c31-30(32,39(36,37)38)26-17-13-22(14-18-26)20-29(25-9-5-2-6-10-25,27(33)23-7-3-1-4-8-23)19-21-11-15-24(16-12-21)28(34)35/h1-18H,19-20H2,(H,34,35)(H2,36,37,38)
InChIKeyNAUCBJQHAWOWPM-UHFFFAOYSA-N
MW550.49 g/mol
LogP6.22
Rot. Bonds10

About 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid

4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid (PubChem CID 21265708) has the molecular formula C30H25F2O6P and a molecular weight of 550.49 g/mol. Its IUPAC name is 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid
PubChem CID21265708
Molecular FormulaC30H25F2O6P
Molecular Weight550.49 g/mol
Exact Mass550.14
IUPAC Name4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid
SMILESO=C(O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25F2O6P/c31-30(32,39(36,37)38)26-17-13-22(14-18-26)20-29(25-9-5-2-6-10-25,27(33)23-7-3-1-4-8-23)19-21-11-15-24(16-12-21)28(34)35/h1-18H,19-20H2,(H,34,35)(H2,36,37,38)
InChIKeyNAUCBJQHAWOWPM-UHFFFAOYSA-N
XLogP6.22
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid?
The IUPAC name of 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid (CID 21265708) is 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid is O=C(O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid?
The InChIKey is NAUCBJQHAWOWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2O6P/c31-30(32,39(36,37)38)26-17-13-22(14-18-26)20-29(25-9-5-2-6-10-25,27(33)23-7-3-1-4-8-23)19-21-11-15-24(16-12-21)28(34)35/h1-18H,19-20H2,(H,34,35)(H2,36,37,38).
What are the key properties of 4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid?
4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]benzoic acid has a molecular weight of 550.49 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 3 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]benzoic acid is sourced from PubChem (CID 21265708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).