5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C24H19Br2N3O5 — CID 46497253

IUPAC5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C24H19Br2N3O5/c1-14-3-9-20(19(26)11-14)27-24(31)21(12-15-4-7-17(8-5-15)29(32)33)28-23(30)18-13-16(25)6-10-22(18)34-2/h3-13H,1-2H3,(H,27,31)(H,28,30)/b21-12-
InChIKeyMTJJRCNAMCACOP-MTJSOVHGSA-N
MW589.24 g/mol
LogP5.85
Rot. Bonds7

About 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 46497253) has the molecular formula C24H19Br2N3O5 and a molecular weight of 589.24 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID46497253
Molecular FormulaC24H19Br2N3O5
Molecular Weight589.24 g/mol
Exact Mass586.97
IUPAC Name5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C24H19Br2N3O5/c1-14-3-9-20(19(26)11-14)27-24(31)21(12-15-4-7-17(8-5-15)29(32)33)28-23(30)18-13-16(25)6-10-22(18)34-2/h3-13H,1-2H3,(H,27,31)(H,28,30)/b21-12-
InChIKeyMTJJRCNAMCACOP-MTJSOVHGSA-N
XLogP5.85
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.24
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide 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

5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497400
5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497386
5-bromo-N-[(Z)-3-(cyclohexylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497249
N-[(Z)-3-(4-bromo-3-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497187
5-bromo-N-[(Z)-3-(4-bromo-3-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497420
methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497401
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497449
N-[(Z)-3-(3-chloro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497184
5-chloro-2-methoxy-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497332
N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
CID 46497032
5-bromo-N-(2-hydroxy-4-nitrophenyl)-2-methoxybenzamide
CID 4982416

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 46497253) is 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is MTJJRCNAMCACOP-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H19Br2N3O5/c1-14-3-9-20(19(26)11-14)27-24(31)21(12-15-4-7-17(8-5-15)29(32)33)28-23(30)18-13-16(25)6-10-22(18)34-2/h3-13H,1-2H3,(H,27,31)(H,28,30)/b21-12-.
What are the key properties of 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 589.24 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46497253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).