(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione

C25H28ClNO6 — CID 108664785

IUPAC(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1cccc(OCCO)c1
InChIInChI=1S/C25H28ClNO6/c1-3-5-11-27-22(16-7-6-8-17(14-16)33-13-12-28)21(24(30)25(27)31)23(29)19-15-18(32-4-2)9-10-20(19)26/h6-10,14-15,22,28-29H,3-5,11-13H2,1-2H3/b23-21+
InChIKeyGZWYQHFFTIWHFL-XTQSDGFTSA-N
MW473.95 g/mol
LogP4.33
Rot. Bonds10

About (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108664785) has the molecular formula C25H28ClNO6 and a molecular weight of 473.95 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID108664785
Molecular FormulaC25H28ClNO6
Molecular Weight473.95 g/mol
Exact Mass473.16
IUPAC Name(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1cccc(OCCO)c1
InChIInChI=1S/C25H28ClNO6/c1-3-5-11-27-22(16-7-6-8-17(14-16)33-13-12-28)21(24(30)25(27)31)23(29)19-15-18(32-4-2)9-10-20(19)26/h6-10,14-15,22,28-29H,3-5,11-13H2,1-2H3/b23-21+
InChIKeyGZWYQHFFTIWHFL-XTQSDGFTSA-N
XLogP4.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
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

(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664377
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596619
(4E)-1-butyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
CID 108664852
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621261
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
CID 108664809
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636600
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636809
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108711613
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634998
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108636839
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615286

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione (CID 108664785) is (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1cccc(OCCO)c1.
What is the InChIKey of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is GZWYQHFFTIWHFL-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28ClNO6/c1-3-5-11-27-22(16-7-6-8-17(14-16)33-13-12-28)21(24(30)25(27)31)23(29)19-15-18(32-4-2)9-10-20(19)26/h6-10,14-15,22,28-29H,3-5,11-13H2,1-2H3/b23-21+.
What are the key properties of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 473.95 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108664785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).