(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C24H26N2O3 — CID 108627552

IUPAC(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccn2)c1
InChIInChI=1S/C24H26N2O3/c1-15-11-12-16(2)18(14-15)22(27)20-21(19-10-6-7-13-25-19)26(24(29)23(20)28)17-8-4-3-5-9-17/h6-7,10-14,17,21,27H,3-5,8-9H2,1-2H3/b22-20+
InChIKeyANYCQGGULRHZRJ-LSDHQDQOSA-N
MW390.48 g/mol
LogP4.45
Rot. Bonds3

About (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627552) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627552
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccn2)c1
InChIInChI=1S/C24H26N2O3/c1-15-11-12-16(2)18(14-15)22(27)20-21(19-10-6-7-13-25-19)26(24(29)23(20)28)17-8-4-3-5-9-17/h6-7,10-14,17,21,27H,3-5,8-9H2,1-2H3/b22-20+
InChIKeyANYCQGGULRHZRJ-LSDHQDQOSA-N
XLogP4.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclohexyl-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627543
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645535
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627531
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617369
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628295
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663272
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627534
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596552
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627557
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636908
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597239
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589265

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627552) is (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccn2)c1.
What is the InChIKey of (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ANYCQGGULRHZRJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-15-11-12-16(2)18(14-15)22(27)20-21(19-10-6-7-13-25-19)26(24(29)23(20)28)17-8-4-3-5-9-17/h6-7,10-14,17,21,27H,3-5,8-9H2,1-2H3/b22-20+.
What are the key properties of (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 390.48 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).