(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C28H36N2O5 — CID 18812065

IUPAC(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H36N2O5/c1-5-8-19-35-21-15-13-20(14-16-21)26(31)24-25(22-11-9-10-12-23(22)34-4)30(28(33)27(24)32)18-17-29(6-2)7-3/h9-16,25,31H,5-8,17-19H2,1-4H3/b26-24+
InChIKeyHRBVIJPZRMVRCK-SHHOIMCASA-N
MW480.61 g/mol
LogP4.64
Rot. Bonds12

About (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 18812065) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID18812065
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H36N2O5/c1-5-8-19-35-21-15-13-20(14-16-21)26(31)24-25(22-11-9-10-12-23(22)34-4)30(28(33)27(24)32)18-17-29(6-2)7-3/h9-16,25,31H,5-8,17-19H2,1-4H3/b26-24+
InChIKeyHRBVIJPZRMVRCK-SHHOIMCASA-N
XLogP4.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)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

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579999
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28950687
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614907
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28593683
(5R)-1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1043372
1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3848192
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3822899
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117576
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6118045
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 18812036
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 18811955
1-[2-(diethylamino)ethyl]-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2951367

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 18812065) is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2ccccc2OC)cc1.
What is the InChIKey of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HRBVIJPZRMVRCK-SHHOIMCASA-N. The full InChI is InChI=1S/C28H36N2O5/c1-5-8-19-35-21-15-13-20(14-16-21)26(31)24-25(22-11-9-10-12-23(22)34-4)30(28(33)27(24)32)18-17-29(6-2)7-3/h9-16,25,31H,5-8,17-19H2,1-4H3/b26-24+.
What are the key properties of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.61 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18812065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).