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

C26H31NO4 — CID 108636068

IUPAC(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1ccc(OCCC)cc1
InChIInChI=1S/C26H31NO4/c1-4-7-16-27-23(19-12-14-21(15-13-19)31-17-5-2)22(25(29)26(27)30)24(28)20-10-8-18(6-3)9-11-20/h8-15,23,28H,4-7,16-17H2,1-3H3/b24-22-
InChIKeyCEWGRSHJVMLWDK-GYHWCHFESA-N
MW421.54 g/mol
LogP5.26
Rot. Bonds9

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

(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108636068) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108636068
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1ccc(OCCC)cc1
InChIInChI=1S/C26H31NO4/c1-4-7-16-27-23(19-12-14-21(15-13-19)31-17-5-2)22(25(29)26(27)30)24(28)20-10-8-18(6-3)9-11-20/h8-15,23,28H,4-7,16-17H2,1-3H3/b24-22-
InChIKeyCEWGRSHJVMLWDK-GYHWCHFESA-N
XLogP5.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649776
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649540
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649697
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641662
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617694
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108635725
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649539
(5R)-5-(4-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 27301306
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 27305751
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 73260059

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 108636068) is (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(CC)cc2)C1c1ccc(OCCC)cc1.
What is the InChIKey of (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CEWGRSHJVMLWDK-GYHWCHFESA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-7-16-27-23(19-12-14-21(15-13-19)31-17-5-2)22(25(29)26(27)30)24(28)20-10-8-18(6-3)9-11-20/h8-15,23,28H,4-7,16-17H2,1-3H3/b24-22-.
What are the key properties of (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 421.54 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108636068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).