4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide

C23H24ClN3O6 — CID 23972404

IUPAC4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
SMILESCCC(C)(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C23H24ClN3O6/c1-5-23(2,3)26(21(29)14-6-11-17(24)18(12-14)27(31)32)19-13-20(28)25(22(19)30)15-7-9-16(33-4)10-8-15/h6-12,19H,5,13H2,1-4H3
InChIKeyJXPNCZMTKVHHJE-UHFFFAOYSA-N
MW473.91 g/mol
LogP4.22
Rot. Bonds7

About 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide

4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide (PubChem CID 23972404) has the molecular formula C23H24ClN3O6 and a molecular weight of 473.91 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
PubChem CID23972404
Molecular FormulaC23H24ClN3O6
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
SMILESCCC(C)(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C23H24ClN3O6/c1-5-23(2,3)26(21(29)14-6-11-17(24)18(12-14)27(31)32)19-13-20(28)25(22(19)30)15-7-9-16(33-4)10-8-15/h6-12,19H,5,13H2,1-4H3
InChIKeyJXPNCZMTKVHHJE-UHFFFAOYSA-N
XLogP4.22
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23916406
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860639
4-methoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzamide
CID 23832270
N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23803417
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 23916425
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-(2-methylbutan-2-yl)benzamide
CID 23745389
4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 23888386
N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 25049612
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774325
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide
CID 23803404
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832196

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide (CID 23972404) is 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide is CCC(C)(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is JXPNCZMTKVHHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6/c1-5-23(2,3)26(21(29)14-6-11-17(24)18(12-14)27(31)32)19-13-20(28)25(22(19)30)15-7-9-16(33-4)10-8-15/h6-12,19H,5,13H2,1-4H3.
What are the key properties of 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide?
4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 473.91 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 23972404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).