(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C24H27NO3 — CID 108652098

IUPAC(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)c(C)c2)C1c1ccccc1C
InChIInChI=1S/C24H27NO3/c1-5-6-13-25-21(19-10-8-7-9-16(19)3)20(23(27)24(25)28)22(26)18-12-11-15(2)17(4)14-18/h7-12,14,21,26H,5-6,13H2,1-4H3/b22-20+
InChIKeyGNOUKGDGEGHEBJ-LSDHQDQOSA-N
MW377.48 g/mol
LogP4.83
Rot. Bonds5

About (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108652098) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108652098
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)c(C)c2)C1c1ccccc1C
InChIInChI=1S/C24H27NO3/c1-5-6-13-25-21(19-10-8-7-9-16(19)3)20(23(27)24(25)28)22(26)18-12-11-15(2)17(4)14-18/h7-12,14,21,26H,5-6,13H2,1-4H3/b22-20+
InChIKeyGNOUKGDGEGHEBJ-LSDHQDQOSA-N
XLogP4.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652118
(4Z)-1-butyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652116
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652293
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 44862665
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652271
(4E)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652110
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652224
(4E)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652074
(4Z)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643311
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620756
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606360
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652189

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108652098) is (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)c(C)c2)C1c1ccccc1C.
What is the InChIKey of (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is GNOUKGDGEGHEBJ-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H27NO3/c1-5-6-13-25-21(19-10-8-7-9-16(19)3)20(23(27)24(25)28)22(26)18-12-11-15(2)17(4)14-18/h7-12,14,21,26H,5-6,13H2,1-4H3/b22-20+.
What are the key properties of (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 377.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108652098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).