N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide

C23H17BrClN3O5 — CID 46497032

IUPACN-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C23H17BrClN3O5/c1-33-18-10-11-19(20(25)13-18)22(29)27-21(12-14-2-8-17(9-3-14)28(31)32)23(30)26-16-6-4-15(24)5-7-16/h2-13H,1H3,(H,26,30)(H,27,29)/b21-12+
InChIKeyQTSCBQSVBQUURT-CIAFOILYSA-N
MW530.76 g/mol
LogP5.43
Rot. Bonds7

About N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide

N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide (PubChem CID 46497032) has the molecular formula C23H17BrClN3O5 and a molecular weight of 530.76 g/mol. Its IUPAC name is N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
PubChem CID46497032
Molecular FormulaC23H17BrClN3O5
Molecular Weight530.76 g/mol
Exact Mass529.00
IUPAC NameN-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C23H17BrClN3O5/c1-33-18-10-11-19(20(25)13-18)22(29)27-21(12-14-2-8-17(9-3-14)28(31)32)23(30)26-16-6-4-15(24)5-7-16/h2-13H,1H3,(H,26,30)(H,27,29)/b21-12+
InChIKeyQTSCBQSVBQUURT-CIAFOILYSA-N
XLogP5.43
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 55.43
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 N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-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

N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
CID 46497016
methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497036
2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46496985
2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46496976
5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497386
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
N-[(Z)-3-(3-chloro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497184
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497193
N-[(Z)-3-(4-bromo-3-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497187
(E)-N-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6112838
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide?
The IUPAC name of N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide (CID 46497032) is N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide?
The canonical SMILES for N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide?
The InChIKey is QTSCBQSVBQUURT-CIAFOILYSA-N. The full InChI is InChI=1S/C23H17BrClN3O5/c1-33-18-10-11-19(20(25)13-18)22(29)27-21(12-14-2-8-17(9-3-14)28(31)32)23(30)26-16-6-4-15(24)5-7-16/h2-13H,1H3,(H,26,30)(H,27,29)/b21-12+.
What are the key properties of N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide?
N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide has a molecular weight of 530.76 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide is sourced from PubChem (CID 46497032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).