(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C29H38N2O4 — CID 108651900

IUPAC(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2C)cc1C(C)(C)C
InChIInChI=1S/C29H38N2O4/c1-8-35-23-15-14-20(18-22(23)29(3,4)5)26(32)24-25(21-13-10-9-12-19(21)2)31(28(34)27(24)33)17-11-16-30(6)7/h9-10,12-15,18,25,32H,8,11,16-17H2,1-7H3/b26-24+
InChIKeyLMIGKLSNZMCYLO-SHHOIMCASA-N
MW478.63 g/mol
LogP5.06
Rot. Bonds8

About (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651900) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651900
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2C)cc1C(C)(C)C
InChIInChI=1S/C29H38N2O4/c1-8-35-23-15-14-20(18-22(23)29(3,4)5)26(32)24-25(21-13-10-9-12-19(21)2)31(28(34)27(24)33)17-11-16-30(6)7/h9-10,12-15,18,25,32H,8,11,16-17H2,1-7H3/b26-24+
InChIKeyLMIGKLSNZMCYLO-SHHOIMCASA-N
XLogP5.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652074
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645666
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651917
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596610
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712449
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651990
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702617
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579950
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108691113
(4Z)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640433
(5S)-1-[3-(dimethylamino)propyl]-5-(2-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323323
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640596

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651900) is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccccc2C)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is LMIGKLSNZMCYLO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H38N2O4/c1-8-35-23-15-14-20(18-22(23)29(3,4)5)26(32)24-25(21-13-10-9-12-19(21)2)31(28(34)27(24)33)17-11-16-30(6)7/h9-10,12-15,18,25,32H,8,11,16-17H2,1-7H3/b26-24+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 478.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).