1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C23H19F3N2O4 — CID 46906140

IUPAC1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N2O4/c1-32-20-12-4-16(5-13-20)22(29)14-21(15-2-6-17(7-3-15)23(24,25)26)27-18-8-10-19(11-9-18)28(30)31/h2-13,21,27H,14H2,1H3
InChIKeyJOCQGPAPUMPYTP-UHFFFAOYSA-N
MW444.41 g/mol
LogP6.05
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 46906140) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID46906140
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N2O4/c1-32-20-12-4-16(5-13-20)22(29)14-21(15-2-6-17(7-3-15)23(24,25)26)27-18-8-10-19(11-9-18)28(30)31/h2-13,21,27H,14H2,1H3
InChIKeyJOCQGPAPUMPYTP-UHFFFAOYSA-N
XLogP6.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.05
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'}

Analyze 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-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-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 46906140) is 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one is COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is JOCQGPAPUMPYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-32-20-12-4-16(5-13-20)22(29)14-21(15-2-6-17(7-3-15)23(24,25)26)27-18-8-10-19(11-9-18)28(30)31/h2-13,21,27H,14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 444.41 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 46906140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).