(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C25H29NO6 — CID 108617672

IUPAC(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2OCC)C1c1ccc(O)cc1
InChIInChI=1S/C25H29NO6/c1-4-7-14-26-22(16-8-10-17(27)11-9-16)21(24(29)25(26)30)23(28)19-13-12-18(31-5-2)15-20(19)32-6-3/h8-13,15,22,27-28H,4-7,14H2,1-3H3/b23-21-
InChIKeyYJBSMSDZXLYLMV-LNVKXUELSA-N
MW439.51 g/mol
LogP4.41
Rot. Bonds9

About (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108617672) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108617672
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2OCC)C1c1ccc(O)cc1
InChIInChI=1S/C25H29NO6/c1-4-7-14-26-22(16-8-10-17(27)11-9-16)21(24(29)25(26)30)23(28)19-13-12-18(31-5-2)15-20(19)32-6-3/h8-13,15,22,27-28H,4-7,14H2,1-3H3/b23-21-
InChIKeyYJBSMSDZXLYLMV-LNVKXUELSA-N
XLogP4.41
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.41
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

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618003
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635014
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635580
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621538
[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611052
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624203
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576819
(4E)-1-butyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635635
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656787
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640391
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628029
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 44860710

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108617672) is (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)cc2OCC)C1c1ccc(O)cc1.
What is the InChIKey of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YJBSMSDZXLYLMV-LNVKXUELSA-N. The full InChI is InChI=1S/C25H29NO6/c1-4-7-14-26-22(16-8-10-17(27)11-9-16)21(24(29)25(26)30)23(28)19-13-12-18(31-5-2)15-20(19)32-6-3/h8-13,15,22,27-28H,4-7,14H2,1-3H3/b23-21-.
What are the key properties of (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 439.51 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).