5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C26H31NO6 — CID 4631082

IUPAC5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3cccc(OCC)c3)C(=O)C(=O)N2CCOC)cc1
InChIInChI=1S/C26H31NO6/c1-4-6-15-33-20-12-10-18(11-13-20)23-22(25(29)26(30)27(23)14-16-31-3)24(28)19-8-7-9-21(17-19)32-5-2/h7-13,17,23,28H,4-6,14-16H2,1-3H3
InChIKeyCOMGANKWVSFRTJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.33
Rot. Bonds11

About 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 4631082) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID4631082
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3cccc(OCC)c3)C(=O)C(=O)N2CCOC)cc1
InChIInChI=1S/C26H31NO6/c1-4-6-15-33-20-12-10-18(11-13-20)23-22(25(29)26(30)27(23)14-16-31-3)24(28)19-8-7-9-21(17-19)32-5-2/h7-13,17,23,28H,4-6,14-16H2,1-3H3
InChIKeyCOMGANKWVSFRTJ-UHFFFAOYSA-N
XLogP4.33
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.33
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'}

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Related Compounds

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633291
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121371
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108588727
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170091
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890
(4E,5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7098184
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169750
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6170304
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633287
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6170374
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169667

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 4631082) is 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3cccc(OCC)c3)C(=O)C(=O)N2CCOC)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is COMGANKWVSFRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-6-15-33-20-12-10-18(11-13-20)23-22(25(29)26(30)27(23)14-16-31-3)24(28)19-8-7-9-21(17-19)32-5-2/h7-13,17,23,28H,4-6,14-16H2,1-3H3.
What are the key properties of 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4631082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).