5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H17ClN4O7 — CID 46497337

IUPAC5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN4O7/c1-35-21-9-8-15(24)12-19(21)22(29)26-20(11-14-4-2-6-17(10-14)27(31)32)23(30)25-16-5-3-7-18(13-16)28(33)34/h2-13H,1H3,(H,25,30)(H,26,29)/b20-11-
InChIKeyRPTMFGJVNHUKKQ-JAIQZWGSSA-N
MW496.86 g/mol
LogP4.57
Rot. Bonds8

About 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46497337) has the molecular formula C23H17ClN4O7 and a molecular weight of 496.86 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46497337
Molecular FormulaC23H17ClN4O7
Molecular Weight496.86 g/mol
Exact Mass496.08
IUPAC Name5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17ClN4O7/c1-35-21-9-8-15(24)12-19(21)22(29)26-20(11-14-4-2-6-17(10-14)27(31)32)23(30)25-16-5-3-7-18(13-16)28(33)34/h2-13H,1H3,(H,25,30)(H,26,29)/b20-11-
InChIKeyRPTMFGJVNHUKKQ-JAIQZWGSSA-N
XLogP4.57
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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-(2-methoxy-4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497332
2-chloro-N-[(E)-3-(3,4-dimethoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46496985
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
2-chloro-N-[(E)-3-(3,4-dimethylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46496976
3-bromo-N-[(Z)-3-(5-chloro-2-methoxyanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46497435
N-[(Z)-3-(3-chloro-4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497193
N-[3-(ethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3754014
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-chloro-4-methoxybenzamide
CID 46497016
5-bromo-N-[(Z)-3-(2-bromo-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497400

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 46497337) is 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(Cl)cc1C(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RPTMFGJVNHUKKQ-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H17ClN4O7/c1-35-21-9-8-15(24)12-19(21)22(29)26-20(11-14-4-2-6-17(10-14)27(31)32)23(30)25-16-5-3-7-18(13-16)28(33)34/h2-13H,1H3,(H,25,30)(H,26,29)/b20-11-.
What are the key properties of 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 496.86 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46497337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).