N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide

C22H18N2O4 — CID 46933545

IUPACN-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O4/c25-21(17-11-13-19(14-12-17)24(27)28)15-20(16-7-3-1-4-8-16)23-22(26)18-9-5-2-6-10-18/h1-14,20H,15H2,(H,23,26)
InChIKeyDGEMMXRFQGFOBZ-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.34
Rot. Bonds7

About N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide

N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide (PubChem CID 46933545) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
PubChem CID46933545
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC NameN-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O4/c25-21(17-11-13-19(14-12-17)24(27)28)15-20(16-7-3-1-4-8-16)23-22(26)18-9-5-2-6-10-18/h1-14,20H,15H2,(H,23,26)
InChIKeyDGEMMXRFQGFOBZ-UHFFFAOYSA-N
XLogP4.34
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
dimethyl-[(2S)-2-[(4-nitrobenzoyl)amino]-2-phenylethyl]azanium
CID 8936075
N-benzhydryl-4-nitrobenzamide
CID 676068
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide (CID 46933545) is N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide is O=C(CC(NC(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is DGEMMXRFQGFOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c25-21(17-11-13-19(14-12-17)24(27)28)15-20(16-7-3-1-4-8-16)23-22(26)18-9-5-2-6-10-18/h1-14,20H,15H2,(H,23,26).
What are the key properties of N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide?
N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 374.40 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 46933545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).