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

C22H19FN2O3 — CID 25145083

IUPAC3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C22H19FN2O3/c1-15-5-7-16(8-6-15)22(26)14-21(17-3-2-4-18(23)13-17)24-19-9-11-20(12-10-19)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyHQCVWNZJFCYZOD-UHFFFAOYSA-N
MW378.40 g/mol
LogP5.47
Rot. Bonds7

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

3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one (PubChem CID 25145083) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one
PubChem CID25145083
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C22H19FN2O3/c1-15-5-7-16(8-6-15)22(26)14-21(17-3-2-4-18(23)13-17)24-19-9-11-20(12-10-19)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyHQCVWNZJFCYZOD-UHFFFAOYSA-N
XLogP5.47
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.40
LogP ≤ 55.47
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 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one (CID 25145083) is 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one is Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
The InChIKey is HQCVWNZJFCYZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-15-5-7-16(8-6-15)22(26)14-21(17-3-2-4-18(23)13-17)24-19-9-11-20(12-10-19)25(27)28/h2-13,21,24H,14H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one?
3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one has a molecular weight of 378.40 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-(4-methylphenyl)-3-(4-nitroanilino)propan-1-one is sourced from PubChem (CID 25145083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).