(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H23N3O5 — CID 108591098

IUPAC(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccnc2)cc1
InChIInChI=1S/C26H23N3O5/c1-26(2,3)18-9-11-19(12-10-18)28-22(17-7-5-13-27-15-17)21(24(31)25(28)32)23(30)16-6-4-8-20(14-16)29(33)34/h4-15,22,30H,1-3H3/b23-21-
InChIKeyBXIAMNAAIDORON-LNVKXUELSA-N
MW457.49 g/mol
LogP4.91
Rot. Bonds4

About (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591098) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591098
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccnc2)cc1
InChIInChI=1S/C26H23N3O5/c1-26(2,3)18-9-11-19(12-10-18)28-22(17-7-5-13-27-15-17)21(24(31)25(28)32)23(30)16-6-4-8-20(14-16)29(33)34/h4-15,22,30H,1-3H3/b23-21-
InChIKeyBXIAMNAAIDORON-LNVKXUELSA-N
XLogP4.91
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
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

(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629220
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724246
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108718802
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591010
methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108718021
4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630346
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673748
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675922
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108672964
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591066
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108585576
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682336

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591098) is (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CC(C)(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is BXIAMNAAIDORON-LNVKXUELSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-26(2,3)18-9-11-19(12-10-18)28-22(17-7-5-13-27-15-17)21(24(31)25(28)32)23(30)16-6-4-8-20(14-16)29(33)34/h4-15,22,30H,1-3H3/b23-21-.
What are the key properties of (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 457.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).