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

C26H23N3O5 — CID 108589446

IUPAC(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2ccccn2)cc1
InChIInChI=1S/C26H23N3O5/c1-2-3-6-17-8-12-19(13-9-17)28-23(21-7-4-5-16-27-21)22(25(31)26(28)32)24(30)18-10-14-20(15-11-18)29(33)34/h4-5,7-16,23,30H,2-3,6H2,1H3/b24-22-
InChIKeyKYMOWOZUXLWHQJ-GYHWCHFESA-N
MW457.49 g/mol
LogP4.96
Rot. Bonds7

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

(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589446) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589446
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2ccccn2)cc1
InChIInChI=1S/C26H23N3O5/c1-2-3-6-17-8-12-19(13-9-17)28-23(21-7-4-5-16-27-21)22(25(31)26(28)32)24(30)18-10-14-20(15-11-18)29(33)34/h4-5,7-16,23,30H,2-3,6H2,1H3/b24-22-
InChIKeyKYMOWOZUXLWHQJ-GYHWCHFESA-N
XLogP4.96
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.96
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-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589447
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625661
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589479
(4Z)-1-(4-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589413
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-butylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589410
(4Z)-1-(4-butylphenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589480
4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626777
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589172
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626443
(4E)-1-(4-butylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589430
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625413
propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672442

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589446) is (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2ccccn2)cc1.
What is the InChIKey of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is KYMOWOZUXLWHQJ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H23N3O5/c1-2-3-6-17-8-12-19(13-9-17)28-23(21-7-4-5-16-27-21)22(25(31)26(28)32)24(30)18-10-14-20(15-11-18)29(33)34/h4-5,7-16,23,30H,2-3,6H2,1H3/b24-22-.
What are the key properties of (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 457.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).