4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid

C22H18N2O5 — CID 46209615

IUPAC4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O5/c25-21(16-4-2-1-3-5-16)14-20(15-8-12-19(13-9-15)24(28)29)23-18-10-6-17(7-11-18)22(26)27/h1-13,20,23H,14H2,(H,26,27)
InChIKeyZEVCFITUPZSHON-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.72
Rot. Bonds8

About 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid

4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid (PubChem CID 46209615) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
PubChem CID46209615
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(CC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O5/c25-21(16-4-2-1-3-5-16)14-20(15-8-12-19(13-9-15)24(28)29)23-18-10-6-17(7-11-18)22(26)27/h1-13,20,23H,14H2,(H,26,27)
InChIKeyZEVCFITUPZSHON-UHFFFAOYSA-N
XLogP4.72
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
CID 46933545
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
1,3-diphenyl-3-(4-propan-2-ylanilino)propan-1-one
CID 154717560
4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
CID 2196865

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid (CID 46209615) is 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid is O=C(O)c1ccc(NC(CC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid?
The InChIKey is ZEVCFITUPZSHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-21(16-4-2-1-3-5-16)14-20(15-8-12-19(13-9-15)24(28)29)23-18-10-6-17(7-11-18)22(26)27/h1-13,20,23H,14H2,(H,26,27).
What are the key properties of 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid?
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid has a molecular weight of 390.40 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid is sourced from PubChem (CID 46209615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).