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

C26H30ClNO5 — CID 108664377

IUPAC(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1cccc(OCCC)c1
InChIInChI=1S/C26H30ClNO5/c1-4-7-13-28-23(17-9-8-10-18(15-17)33-14-5-2)22(25(30)26(28)31)24(29)20-16-19(32-6-3)11-12-21(20)27/h8-12,15-16,23,29H,4-7,13-14H2,1-3H3/b24-22+
InChIKeyXQHASFFNSPNQNE-ZNTNEXAZSA-N
MW471.98 g/mol
LogP5.75
Rot. Bonds10

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

(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664377) has the molecular formula C26H30ClNO5 and a molecular weight of 471.98 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664377
Molecular FormulaC26H30ClNO5
Molecular Weight471.98 g/mol
Exact Mass471.18
IUPAC Name(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1cccc(OCCC)c1
InChIInChI=1S/C26H30ClNO5/c1-4-7-13-28-23(17-9-8-10-18(15-17)33-14-5-2)22(25(30)26(28)31)24(29)20-16-19(32-6-3)11-12-21(20)27/h8-12,15-16,23,29H,4-7,13-14H2,1-3H3/b24-22+
InChIKeyXQHASFFNSPNQNE-ZNTNEXAZSA-N
XLogP5.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxyethoxy)phenyl]pyrrolidine-2,3-dione
CID 108664785
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596619
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621261
(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
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664411
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613790
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615286
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621538

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108664377) is (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1cccc(OCCC)c1.
What is the InChIKey of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XQHASFFNSPNQNE-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H30ClNO5/c1-4-7-13-28-23(17-9-8-10-18(15-17)33-14-5-2)22(25(30)26(28)31)24(29)20-16-19(32-6-3)11-12-21(20)27/h8-12,15-16,23,29H,4-7,13-14H2,1-3H3/b24-22+.
What are the key properties of (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.98 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).