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

C23H17ClFN3O5 — CID 46497193

IUPACN-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H17ClFN3O5/c1-33-21-5-3-2-4-17(21)22(29)27-20(12-14-6-9-16(10-7-14)28(31)32)23(30)26-15-8-11-19(25)18(24)13-15/h2-13H,1H3,(H,26,30)(H,27,29)/b20-12-
InChIKeyDNKXSFYQCXRZBQ-NDENLUEZSA-N
MW469.86 g/mol
LogP4.81
Rot. Bonds7

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

N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 46497193) has the molecular formula C23H17ClFN3O5 and a molecular weight of 469.86 g/mol. Its IUPAC name is N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
PubChem CID46497193
Molecular FormulaC23H17ClFN3O5
Molecular Weight469.86 g/mol
Exact Mass469.08
IUPAC NameN-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H17ClFN3O5/c1-33-21-5-3-2-4-17(21)22(29)27-20(12-14-6-9-16(10-7-14)28(31)32)23(30)26-15-8-11-19(25)18(24)13-15/h2-13H,1H3,(H,26,30)(H,27,29)/b20-12-
InChIKeyDNKXSFYQCXRZBQ-NDENLUEZSA-N
XLogP4.81
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 54.81
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-[(Z)-3-(3-chloro-4-fluoroanilino)-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

N-[(Z)-3-(3-chloro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497184
N-[(Z)-3-(4-bromo-3-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497187
5-chloro-N-[(Z)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497339
5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 98442447
5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497337
5-bromo-N-[(Z)-3-(3,4-dimethylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497386
N-[(E)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
CID 46497032
3-[[(E)-3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2269758
2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497178
methyl 4-[[(E)-2-[(2-chloro-4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497036
N-[(Z)-3-(3-chloro-4-fluoroanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 46496776
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-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 46497193) is N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
The InChIKey is DNKXSFYQCXRZBQ-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17ClFN3O5/c1-33-21-5-3-2-4-17(21)22(29)27-20(12-14-6-9-16(10-7-14)28(31)32)23(30)26-15-8-11-19(25)18(24)13-15/h2-13H,1H3,(H,26,30)(H,27,29)/b20-12-.
What are the key properties of N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?
N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 469.86 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).