(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

C25H29NO6 — CID 44860710

IUPAC(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H29NO6/c1-5-7-12-26-22(16-8-11-19(27)20(14-16)32-6-2)21(24(29)25(26)30)23(28)18-10-9-17(31-4)13-15(18)3/h8-11,13-14,22,27-28H,5-7,12H2,1-4H3/b23-21+
InChIKeyUBOGKQGRJAHJFH-XTQSDGFTSA-N
MW439.51 g/mol
LogP4.33
Rot. Bonds8

About (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 44860710) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID44860710
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H29NO6/c1-5-7-12-26-22(16-8-11-19(27)20(14-16)32-6-2)21(24(29)25(26)30)23(28)18-10-9-17(31-4)13-15(18)3/h8-11,13-14,22,27-28H,5-7,12H2,1-4H3/b23-21+
InChIKeyUBOGKQGRJAHJFH-XTQSDGFTSA-N
XLogP4.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1161451
(4Z)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 45126816
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5448007
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620571
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98321895
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27882748
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620593
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635635
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108585302
(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28661510
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6108904
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108585496

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 44860710) is (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UBOGKQGRJAHJFH-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO6/c1-5-7-12-26-22(16-8-11-19(27)20(14-16)32-6-2)21(24(29)25(26)30)23(28)18-10-9-17(31-4)13-15(18)3/h8-11,13-14,22,27-28H,5-7,12H2,1-4H3/b23-21+.
What are the key properties of (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 439.51 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 44860710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).