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

C21H17N2O7- — CID 6969029

IUPAC4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O7/c24-16(25)10-5-11-22-18(14-8-4-9-15(12-14)23(29)30)17(20(27)21(22)28)19(26)13-6-2-1-3-7-13/h1-4,6-9,12,18,26H,5,10-11H2,(H,24,25)/p-1/t18-/m1/s1
InChIKeyCZTGSDRZSYNCIU-GOSISDBHSA-M
MW409.37 g/mol
LogP1.55
Rot. Bonds7

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

4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate (PubChem CID 6969029) has the molecular formula C21H17N2O7- and a molecular weight of 409.37 g/mol. Its IUPAC name is 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Name4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
PubChem CID6969029
Molecular FormulaC21H17N2O7-
Molecular Weight409.37 g/mol
Exact Mass409.10
IUPAC Name4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
SMILESO=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O7/c24-16(25)10-5-11-22-18(14-8-4-9-15(12-14)23(29)30)17(20(27)21(22)28)19(26)13-6-2-1-3-7-13/h1-4,6-9,12,18,26H,5,10-11H2,(H,24,25)/p-1/t18-/m1/s1
InChIKeyCZTGSDRZSYNCIU-GOSISDBHSA-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-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429
4-[3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 5128537
N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 1372706
1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3799341
4-[(2S,3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98376019
4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2908305
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
6-[(2R)-2-(3-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoate
CID 7430052
(4E,5S)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98381078
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexadecyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 124523610
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878398

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
The IUPAC name of 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate (CID 6969029) is 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
The canonical SMILES for 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate is O=C([O-])CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
The InChIKey is CZTGSDRZSYNCIU-GOSISDBHSA-M. The full InChI is InChI=1S/C21H18N2O7/c24-16(25)10-5-11-22-18(14-8-4-9-15(12-14)23(29)30)17(20(27)21(22)28)19(26)13-6-2-1-3-7-13/h1-4,6-9,12,18,26H,5,10-11H2,(H,24,25)/p-1/t18-/m1/s1.
What are the key properties of 4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate?
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-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-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 6969029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).