5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C26H31NO6 — CID 4081419

IUPAC5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H31NO6/c1-26(2,3)19-9-5-17(6-10-19)22-21(23(29)18-7-11-20(32-4)12-8-18)24(30)25(31)27(22)13-15-33-16-14-28/h5-12,22,28-29H,13-16H2,1-4H3
InChIKeyUTNWIHLUFADMMS-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.42
Rot. Bonds8

About 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4081419) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID4081419
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H31NO6/c1-26(2,3)19-9-5-17(6-10-19)22-21(23(29)18-7-11-20(32-4)12-8-18)24(30)25(31)27(22)13-15-33-16-14-28/h5-12,22,28-29H,13-16H2,1-4H3
InChIKeyUTNWIHLUFADMMS-UHFFFAOYSA-N
XLogP3.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
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 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]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)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 11841995
(5S)-5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7309497
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3623616
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5085696
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4083647
5-(3-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3630156
5-(4-tert-butylphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3989469
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719148
methyl 4-[(2S)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41078147
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7441508
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 980652

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 4081419) is 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UTNWIHLUFADMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-26(2,3)19-9-5-17(6-10-19)22-21(23(29)18-7-11-20(32-4)12-8-18)24(30)25(31)27(22)13-15-33-16-14-28/h5-12,22,28-29H,13-16H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4081419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).