N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C23H18BrClN2O2 — CID 4015471

IUPACN-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2Cl)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrClN2O2/c1-15-6-8-16(9-7-15)22(28)27-21(14-17-4-2-3-5-20(17)25)23(29)26-19-12-10-18(24)11-13-19/h2-14H,1H3,(H,26,29)(H,27,28)
InChIKeyJEMCEUZACUEJGG-UHFFFAOYSA-N
MW469.77 g/mol
LogP5.82
Rot. Bonds5

About N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 4015471) has the molecular formula C23H18BrClN2O2 and a molecular weight of 469.77 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID4015471
Molecular FormulaC23H18BrClN2O2
Molecular Weight469.77 g/mol
Exact Mass468.02
IUPAC NameN-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccccc2Cl)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrClN2O2/c1-15-6-8-16(9-7-15)22(28)27-21(14-17-4-2-3-5-20(17)25)23(29)26-19-12-10-18(24)11-13-19/h2-14H,1H3,(H,26,29)(H,27,28)
InChIKeyJEMCEUZACUEJGG-UHFFFAOYSA-N
XLogP5.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783221
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290
4-methyl-N-[(E)-3-(4-methylanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6060583
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1189200
N-[(Z)-1-(4-bromophenyl)-3-(3-chloro-2-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46496756
N-[3-(4-bromoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-4-methylbenzamide
CID 2858615
N-[1-(2-chlorophenyl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1351912
2-[(2-chlorophenyl)methylidene]-N,N'-bis(4-methylphenyl)propanediamide
CID 7970977
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
N-[(Z)-1-(4-bromophenyl)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094768

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 4015471) is N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=Cc2ccccc2Cl)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is JEMCEUZACUEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClN2O2/c1-15-6-8-16(9-7-15)22(28)27-21(14-17-4-2-3-5-20(17)25)23(29)26-19-12-10-18(24)11-13-19/h2-14H,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 469.77 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 4015471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).