4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid

C20H16NO3P — CID 175302246

IUPAC4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16NO3P/c21-19(15-11-13-16(14-12-15)20(22)23)25(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,(H,22,23)/b21-19+
InChIKeyVTXLSEMVJJWYSO-XUTLUUPISA-N
MW349.33 g/mol
LogP3.72
Rot. Bonds5

About 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid

4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid (PubChem CID 175302246) has the molecular formula C20H16NO3P and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid.

Molecular Properties

Compound Name4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid
PubChem CID175302246
Molecular FormulaC20H16NO3P
Molecular Weight349.33 g/mol
Exact Mass349.09
IUPAC Name4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid
SMILES[H]/N=C(\c1ccc(C(=O)O)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16NO3P/c21-19(15-11-13-16(14-12-15)20(22)23)25(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,(H,22,23)/b21-19+
InChIKeyVTXLSEMVJJWYSO-XUTLUUPISA-N
XLogP3.72
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diphenylphosphorylmethanimidamide
CID 118169185
terephthalic acid
CID 160582437
(4-tert-butylphenyl)-diphenylphosphorylmethanone
CID 21464702
Lithium benzoate, 99%
CID 57451198
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;λ2-plumbane
CID 174927932
cyclodecapentaenecarboxylic acid;methane
CID 162272407
tripotassium;benzoic acid;phosphate
CID 174758799

Frequently Asked Questions

What is the IUPAC name of 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid?
The IUPAC name of 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid (CID 175302246) is 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid.
What is the SMILES notation for 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid?
The canonical SMILES for 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid is [H]/N=C(\c1ccc(C(=O)O)cc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid?
The InChIKey is VTXLSEMVJJWYSO-XUTLUUPISA-N. The full InChI is InChI=1S/C20H16NO3P/c21-19(15-11-13-16(14-12-15)20(22)23)25(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,(H,22,23)/b21-19+.
What are the key properties of 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid?
4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid has a molecular weight of 349.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(C-diphenylphosphorylcarbonimidoyl)benzoic acid is sourced from PubChem (CID 175302246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).