3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid

C20H16NO2P — CID 89119373

IUPAC3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid
SMILES[H]/N=C(\c1cccc(C(=O)O)c1)c1ccc(-c2ccccc2)cc1P
InChIInChI=1S/C20H16NO2P/c21-19(15-7-4-8-16(11-15)20(22)23)17-10-9-14(12-18(17)24)13-5-2-1-3-6-13/h1-12,21H,24H2,(H,22,23)/b21-19+
InChIKeyMLWJRRGCACGZIU-XUTLUUPISA-N
MW333.33 g/mol
LogP3.97
Rot. Bonds4

About 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid

3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid (PubChem CID 89119373) has the molecular formula C20H16NO2P and a molecular weight of 333.33 g/mol. Its IUPAC name is 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid.

Molecular Properties

Compound Name3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid
PubChem CID89119373
Molecular FormulaC20H16NO2P
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Name3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid
SMILES[H]/N=C(\c1cccc(C(=O)O)c1)c1ccc(-c2ccccc2)cc1P
InChIInChI=1S/C20H16NO2P/c21-19(15-7-4-8-16(11-15)20(22)23)17-10-9-14(12-18(17)24)13-5-2-1-3-6-13/h1-12,21H,24H2,(H,22,23)/b21-19+
InChIKeyMLWJRRGCACGZIU-XUTLUUPISA-N
XLogP3.97
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-(4-aminobenzenecarboximidoyl)benzoic acid
CID 174991264
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(3-phenylbenzenecarboximidoyl)aniline
CID 145441675
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-(3-carboxybenzoyl)benzoic acid
CID 754396
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid?
The IUPAC name of 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid (CID 89119373) is 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid.
What is the SMILES notation for 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid?
The canonical SMILES for 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid is [H]/N=C(\c1cccc(C(=O)O)c1)c1ccc(-c2ccccc2)cc1P.
What is the InChIKey of 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid?
The InChIKey is MLWJRRGCACGZIU-XUTLUUPISA-N. The full InChI is InChI=1S/C20H16NO2P/c21-19(15-7-4-8-16(11-15)20(22)23)17-10-9-14(12-18(17)24)13-5-2-1-3-6-13/h1-12,21H,24H2,(H,22,23)/b21-19+.
What are the key properties of 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid?
3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid has a molecular weight of 333.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-2-phosphanylbenzenecarboximidoyl)benzoic acid is sourced from PubChem (CID 89119373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).