(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H20N2O5 — CID 108632725

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccncc2)cc1
InChIInChI=1S/C25H20N2O5/c1-2-15-3-6-18(7-4-15)27-22(16-9-11-26-12-10-16)21(24(29)25(27)30)23(28)17-5-8-19-20(13-17)32-14-31-19/h3-13,22,28H,2,14H2,1H3/b23-21-
InChIKeyLBIZMBBAGPAHSX-LNVKXUELSA-N
MW428.44 g/mol
LogP4.00
Rot. Bonds4

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108632725) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108632725
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccncc2)cc1
InChIInChI=1S/C25H20N2O5/c1-2-15-3-6-18(7-4-15)27-22(16-9-11-26-12-10-16)21(24(29)25(27)30)23(28)17-5-8-19-20(13-17)32-14-31-19/h3-13,22,28H,2,14H2,1H3/b23-21-
InChIKeyLBIZMBBAGPAHSX-LNVKXUELSA-N
XLogP4.00
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.00
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'}

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Related Compounds

(4E)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593188
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622429
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593189
(4Z)-1-(4-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683266
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593151
2-[4-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108718389
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633595
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632671
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634876
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593156
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108717674

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108632725) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccncc2)cc1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is LBIZMBBAGPAHSX-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-2-15-3-6-18(7-4-15)27-22(16-9-11-26-12-10-16)21(24(29)25(27)30)23(28)17-5-8-19-20(13-17)32-14-31-19/h3-13,22,28H,2,14H2,1H3/b23-21-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 428.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108632725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).