N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide

C21H18ClN3O6 — CID 5348866

IUPACN-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18ClN3O6/c1-12(26)23-10-11-24-18(13-4-8-16(9-5-13)25(30)31)17(20(28)21(24)29)19(27)14-2-6-15(22)7-3-14/h2-9,18,27H,10-11H2,1H3,(H,23,26)/b19-17-
InChIKeyUELKQDQTMCRGHS-ZPHPHTNESA-N
MW443.84 g/mol
LogP2.81
Rot. Bonds6

About N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide

N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide (PubChem CID 5348866) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
PubChem CID5348866
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC NameN-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18ClN3O6/c1-12(26)23-10-11-24-18(13-4-8-16(9-5-13)25(30)31)17(20(28)21(24)29)19(27)14-2-6-15(22)7-3-14/h2-9,18,27H,10-11H2,1H3,(H,23,26)/b19-17-
InChIKeyUELKQDQTMCRGHS-ZPHPHTNESA-N
XLogP2.81
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

N-[2-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 7395155
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98397794
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 128963275
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445876
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982716
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2909489
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982713
N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 1372706
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1116551
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
4-[(2R,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317654
4-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317656

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide (CID 5348866) is N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide is CC(=O)NCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is UELKQDQTMCRGHS-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-12(26)23-10-11-24-18(13-4-8-16(9-5-13)25(30)31)17(20(28)21(24)29)19(27)14-2-6-15(22)7-3-14/h2-9,18,27H,10-11H2,1H3,(H,23,26)/b19-17-.
What are the key properties of N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide?
N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 443.84 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 5348866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).