1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one

C21H16ClFN2O3 — CID 46906111

IUPAC1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN2O3/c22-16-3-1-2-15(12-16)21(26)13-20(14-4-6-17(23)7-5-14)24-18-8-10-19(11-9-18)25(27)28/h1-12,20,24H,13H2
InChIKeyMUYIYYIMQMHGRZ-UHFFFAOYSA-N
MW398.82 g/mol
LogP5.81
Rot. Bonds7

About 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one

1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 46906111) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID46906111
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1
InChIInChI=1S/C21H16ClFN2O3/c22-16-3-1-2-15(12-16)21(26)13-20(14-4-6-17(23)7-5-14)24-18-8-10-19(11-9-18)25(27)28/h1-12,20,24H,13H2
InChIKeyMUYIYYIMQMHGRZ-UHFFFAOYSA-N
XLogP5.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.82
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one (CID 46906111) is 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is MUYIYYIMQMHGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c22-16-3-1-2-15(12-16)21(26)13-20(14-4-6-17(23)7-5-14)24-18-8-10-19(11-9-18)25(27)28/h1-12,20,24H,13H2.
What are the key properties of 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one?
1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 398.82 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4-fluorophenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 46906111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).