(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

C26H30ClNO4 — CID 108620826

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30ClNO4/c1-6-14-28-22(16-8-10-17(11-9-16)26(3,4)5)21(24(30)25(28)31)23(29)19-15-18(32-7-2)12-13-20(19)27/h8-13,15,22,29H,6-7,14H2,1-5H3/b23-21+
InChIKeyCVQXYGQRAZIFGM-XTQSDGFTSA-N
MW455.98 g/mol
LogP5.87
Rot. Bonds6

About (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 108620826) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID108620826
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30ClNO4/c1-6-14-28-22(16-8-10-17(11-9-16)26(3,4)5)21(24(30)25(28)31)23(29)19-15-18(32-7-2)12-13-20(19)27/h8-13,15,22,29H,6-7,14H2,1-5H3/b23-21+
InChIKeyCVQXYGQRAZIFGM-XTQSDGFTSA-N
XLogP5.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.87
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

(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108585708
(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719472
(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]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636181
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-pentyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634998
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620860
(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,3-dione
CID 108718776
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599890
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634954
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614868
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719140
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108602404

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione (CID 108620826) is (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(OCC)ccc2Cl)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is CVQXYGQRAZIFGM-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-6-14-28-22(16-8-10-17(11-9-16)26(3,4)5)21(24(30)25(28)31)23(29)19-15-18(32-7-2)12-13-20(19)27/h8-13,15,22,29H,6-7,14H2,1-5H3/b23-21+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 455.98 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108620826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).