4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide

C25H19Cl2N3O5 — CID 23803404

IUPAC4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide
SMILESCC(c1ccccc1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H19Cl2N3O5/c1-15(16-5-3-2-4-6-16)28(24(32)17-7-12-20(27)21(13-17)30(34)35)22-14-23(31)29(25(22)33)19-10-8-18(26)9-11-19/h2-13,15,22H,14H2,1H3
InChIKeyPTRMCZRZYXFJMU-UHFFFAOYSA-N
MW512.35 g/mol
LogP5.44
Rot. Bonds6

About 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide

4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide (PubChem CID 23803404) has the molecular formula C25H19Cl2N3O5 and a molecular weight of 512.35 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide
PubChem CID23803404
Molecular FormulaC25H19Cl2N3O5
Molecular Weight512.35 g/mol
Exact Mass511.07
IUPAC Name4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide
SMILESCC(c1ccccc1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H19Cl2N3O5/c1-15(16-5-3-2-4-6-16)28(24(32)17-7-12-20(27)21(13-17)30(34)35)22-14-23(31)29(25(22)33)19-10-8-18(26)9-11-19/h2-13,15,22H,14H2,1H3
InChIKeyPTRMCZRZYXFJMU-UHFFFAOYSA-N
XLogP5.44
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23803417
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
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23916406
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 23998895
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-(1-phenylethyl)benzamide
CID 23774573
4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 23860640
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide
CID 23832186
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 23888447
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23972404
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774325

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide (CID 23803404) is 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide is CC(c1ccccc1)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide?
The InChIKey is PTRMCZRZYXFJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O5/c1-15(16-5-3-2-4-6-16)28(24(32)17-7-12-20(27)21(13-17)30(34)35)22-14-23(31)29(25(22)33)19-10-8-18(26)9-11-19/h2-13,15,22H,14H2,1H3.
What are the key properties of 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide?
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide has a molecular weight of 512.35 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 23803404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).