(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H28N2O6 — CID 108627129

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccccn2)c(OCC)c1
InChIInChI=1S/C25H28N2O6/c1-3-31-16-10-11-18(20(14-16)32-4-2)23(28)21-22(19-9-5-6-12-26-19)27(25(30)24(21)29)15-17-8-7-13-33-17/h5-6,9-12,14,17,22,28H,3-4,7-8,13,15H2,1-2H3/b23-21-
InChIKeySBSCSWHIIJRYNV-LNVKXUELSA-N
MW452.51 g/mol
LogP3.48
Rot. Bonds8

About (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627129) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627129
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccccn2)c(OCC)c1
InChIInChI=1S/C25H28N2O6/c1-3-31-16-10-11-18(20(14-16)32-4-2)23(28)21-22(19-9-5-6-12-26-19)27(25(30)24(21)29)15-17-8-7-13-33-17/h5-6,9-12,14,17,22,28H,3-4,7-8,13,15H2,1-2H3/b23-21-
InChIKeySBSCSWHIIJRYNV-LNVKXUELSA-N
XLogP3.48
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.48
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'}

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Related Compounds

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623527
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627942
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628029
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627186
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627136
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630682
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596385
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625911
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303062
5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 5093566
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639795

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627129) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccccn2)c(OCC)c1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is SBSCSWHIIJRYNV-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-3-31-16-10-11-18(20(14-16)32-4-2)23(28)21-22(19-9-5-6-12-26-19)27(25(30)24(21)29)15-17-8-7-13-33-17/h5-6,9-12,14,17,22,28H,3-4,7-8,13,15H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).