4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate

C21H17N2O7- — CID 5128537

IUPAC4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O7/c24-16(25)7-4-12-22-18(13-8-10-15(11-9-13)23(29)30)17(20(27)21(22)28)19(26)14-5-2-1-3-6-14/h1-3,5-6,8-11,18,26H,4,7,12H2,(H,24,25)/p-1
InChIKeySARRHCSDTONFOG-UHFFFAOYSA-M
MW409.37 g/mol
LogP1.55
Rot. Bonds7

About 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate

4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate (PubChem CID 5128537) has the molecular formula C21H17N2O7- and a molecular weight of 409.37 g/mol. Its IUPAC name is 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Name4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
PubChem CID5128537
Molecular FormulaC21H17N2O7-
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O7/c24-16(25)7-4-12-22-18(13-8-10-15(11-9-13)23(29)30)17(20(27)21(22)28)19(26)14-5-2-1-3-6-14/h1-3,5-6,8-11,18,26H,4,7,12H2,(H,24,25)/p-1
InChIKeySARRHCSDTONFOG-UHFFFAOYSA-M
XLogP1.55
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
(4E,5S)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329838
1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3726593
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329836
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7349163
N-[2-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 7395155
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5349002
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1332700
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5345472

Frequently Asked Questions

What is the IUPAC name of 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
The IUPAC name of 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate (CID 5128537) is 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
The canonical SMILES for 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate is O=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
The InChIKey is SARRHCSDTONFOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N2O7/c24-16(25)7-4-12-22-18(13-8-10-15(11-9-13)23(29)30)17(20(27)21(22)28)19(26)14-5-2-1-3-6-14/h1-3,5-6,8-11,18,26H,4,7,12H2,(H,24,25)/p-1.
What are the key properties of 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate has a molecular weight of 409.37 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 5128537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).