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

C22H20N2O3 — CID 15440425

IUPAC1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3/c1-16-7-9-18(10-8-16)22(25)15-21(17-5-3-2-4-6-17)23-19-11-13-20(14-12-19)24(26)27/h2-14,21,23H,15H2,1H3
InChIKeyUHIOHBCVVQJMBM-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.33
Rot. Bonds7

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

1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one (PubChem CID 15440425) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one
PubChem CID15440425
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O3/c1-16-7-9-18(10-8-16)22(25)15-21(17-5-3-2-4-6-17)23-19-11-13-20(14-12-19)24(26)27/h2-14,21,23H,15H2,1H3
InChIKeyUHIOHBCVVQJMBM-UHFFFAOYSA-N
XLogP5.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.33
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 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one (CID 15440425) is 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one is Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
The InChIKey is UHIOHBCVVQJMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-16-7-9-18(10-8-16)22(25)15-21(17-5-3-2-4-6-17)23-19-11-13-20(14-12-19)24(26)27/h2-14,21,23H,15H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one?
1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one has a molecular weight of 360.41 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one is sourced from PubChem (CID 15440425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).