3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one

C21H17ClN2O3 — CID 4600652

IUPAC3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
SMILESO=C(CCNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17ClN2O3/c22-19-11-10-18(14-20(19)24(26)27)23-13-12-21(25)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,14,23H,12-13H2
InChIKeyJELUAJCRVUSWBW-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.60
Rot. Bonds7

About 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one

3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one (PubChem CID 4600652) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
PubChem CID4600652
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
SMILESO=C(CCNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H17ClN2O3/c22-19-11-10-18(14-20(19)24(26)27)23-13-12-21(25)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,14,23H,12-13H2
InChIKeyJELUAJCRVUSWBW-UHFFFAOYSA-N
XLogP5.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.60
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'}

Analyze 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
1-(4-chloro-3-nitrophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874513
1-(4-bromophenyl)-3-(4-phenylanilino)propan-1-one
CID 602905
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone
CID 110825130
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)propanamide
CID 17178923
N-(4-chloro-3-nitrophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119387
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 110823710
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
3-(4-chloro-3-nitroanilino)-1-phenylprop-2-en-1-one
CID 879389
3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one
CID 2942000

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one?
The IUPAC name of 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one (CID 4600652) is 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one is O=C(CCNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one?
The InChIKey is JELUAJCRVUSWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-19-11-10-18(14-20(19)24(26)27)23-13-12-21(25)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11,14,23H,12-13H2.
What are the key properties of 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one?
3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one has a molecular weight of 380.83 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitroanilino)-1-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 4600652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).