3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

C20H15ClN2O7 — CID 5445876

IUPAC3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O7/c21-13-5-1-12(2-6-13)18(26)16-17(11-3-7-14(8-4-11)23(29)30)22(10-9-15(24)25)20(28)19(16)27/h1-8,17,26H,9-10H2,(H,24,25)/b18-16+/t17-/m0/s1
InChIKeyZIXKAQVGUOOHMX-HVESIFNPSA-N
MW430.80 g/mol
LogP3.14
Rot. Bonds6

About 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid

3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (PubChem CID 5445876) has the molecular formula C20H15ClN2O7 and a molecular weight of 430.80 g/mol. Its IUPAC name is 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
PubChem CID5445876
Molecular FormulaC20H15ClN2O7
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Name3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O7/c21-13-5-1-12(2-6-13)18(26)16-17(11-3-7-14(8-4-11)23(29)30)22(10-9-15(24)25)20(28)19(16)27/h1-8,17,26H,9-10H2,(H,24,25)/b18-16+/t17-/m0/s1
InChIKeyZIXKAQVGUOOHMX-HVESIFNPSA-N
XLogP3.14
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.14
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

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
(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
N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 5348866
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1206392
3-[(2R,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5452830
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2909489
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982716
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982713
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5349002
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 28629042

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid (CID 5445876) is 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
The InChIKey is ZIXKAQVGUOOHMX-HVESIFNPSA-N. The full InChI is InChI=1S/C20H15ClN2O7/c21-13-5-1-12(2-6-13)18(26)16-17(11-3-7-14(8-4-11)23(29)30)22(10-9-15(24)25)20(28)19(16)27/h1-8,17,26H,9-10H2,(H,24,25)/b18-16+/t17-/m0/s1.
What are the key properties of 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid?
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid has a molecular weight of 430.80 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 5445876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).