3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one

C22H19ClN2O4 — CID 132592060

IUPAC3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O4/c1-29-22-12-7-16(13-20(22)25(27)28)19(24-18-10-8-17(23)9-11-18)14-21(26)15-5-3-2-4-6-15/h2-13,19,24H,14H2,1H3
InChIKeyUIMLDJUSTIETEX-UHFFFAOYSA-N
MW410.86 g/mol
LogP5.68
Rot. Bonds8

About 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one

3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 132592060) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
PubChem CID132592060
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O4/c1-29-22-12-7-16(13-20(22)25(27)28)19(24-18-10-8-17(23)9-11-18)14-21(26)15-5-3-2-4-6-15/h2-13,19,24H,14H2,1H3
InChIKeyUIMLDJUSTIETEX-UHFFFAOYSA-N
XLogP5.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 55.68
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592314
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)-3-(4-methoxy-3-nitrophenyl)propan-1-one
CID 132592312
3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 132592112
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017
(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
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one (CID 132592060) is 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is UIMLDJUSTIETEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-29-22-12-7-16(13-20(22)25(27)28)19(24-18-10-8-17(23)9-11-18)14-21(26)15-5-3-2-4-6-15/h2-13,19,24H,14H2,1H3.
What are the key properties of 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one?
3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 410.86 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 132592060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).