1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one

C21H17ClN2O3 — CID 15731331

IUPAC1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
SMILESO=C(CC(Nc1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3/c22-17-11-9-16(10-12-17)21(25)14-20(15-5-2-1-3-6-15)23-18-7-4-8-19(13-18)24(26)27/h1-13,20,23H,14H2
InChIKeyUZCQBTHGEOYNJD-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.67
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one

1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one (PubChem CID 15731331) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
PubChem CID15731331
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
SMILESO=C(CC(Nc1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3/c22-17-11-9-16(10-12-17)21(25)14-20(15-5-2-1-3-6-15)23-18-7-4-8-19(13-18)24(26)27/h1-13,20,23H,14H2
InChIKeyUZCQBTHGEOYNJD-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
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

(3R)-3-(4-chlorophenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 2222825
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 5163031
(2R)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoic acid
CID 678326
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
(2S)-4-(4-chlorophenyl)-2-(3-nitroanilino)-4-oxobutanoate
CID 6920439
1-(4-bromophenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592484
3-(4-methoxyphenyl)-3-(3-nitroanilino)-1-phenylpropan-1-one
CID 132592363
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354
3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
1-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132592351

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one (CID 15731331) is 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one is O=C(CC(Nc1cccc([N+](=O)[O-])c1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one?
The InChIKey is UZCQBTHGEOYNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-17-11-9-16(10-12-17)21(25)14-20(15-5-2-1-3-6-15)23-18-7-4-8-19(13-18)24(26)27/h1-13,20,23H,14H2.
What are the key properties of 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one?
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one has a molecular weight of 380.83 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one is sourced from PubChem (CID 15731331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).