(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione

C24H28N2O4 — CID 108628067

IUPAC(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C)c2)C1c1ccccn1
InChIInChI=1S/C24H28N2O4/c1-4-6-9-14-26-21(18-10-7-8-13-25-18)20(23(28)24(26)29)22(27)17-11-12-19(30-5-2)16(3)15-17/h7-8,10-13,15,21,27H,4-6,9,14H2,1-3H3/b22-20-
InChIKeyZOIFUMBNYWZBSM-XDOYNYLZSA-N
MW408.50 g/mol
LogP4.40
Rot. Bonds8

About (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108628067) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108628067
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C)c2)C1c1ccccn1
InChIInChI=1S/C24H28N2O4/c1-4-6-9-14-26-21(18-10-7-8-13-25-18)20(23(28)24(26)29)22(27)17-11-12-19(30-5-2)16(3)15-17/h7-8,10-13,15,21,27H,4-6,9,14H2,1-3H3/b22-20-
InChIKeyZOIFUMBNYWZBSM-XDOYNYLZSA-N
XLogP4.40
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628071
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626210
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628029
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624995
3-[(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7472714
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628224
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628054
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620795
(4E)-1-butyl-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621576
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 74637952
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631467

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108628067) is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C)c2)C1c1ccccn1.
What is the InChIKey of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZOIFUMBNYWZBSM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-4-6-9-14-26-21(18-10-7-8-13-25-18)20(23(28)24(26)29)22(27)17-11-12-19(30-5-2)16(3)15-17/h7-8,10-13,15,21,27H,4-6,9,14H2,1-3H3/b22-20-.
What are the key properties of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 408.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108628067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).