(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C28H35NO4 — CID 108620795

IUPAC(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35NO4/c1-7-9-16-29-24(19-10-13-21(14-11-19)28(4,5)6)23(26(31)27(29)32)25(30)20-12-15-22(33-8-2)18(3)17-20/h10-15,17,24,30H,7-9,16H2,1-6H3/b25-23-
InChIKeyBKHHJXLQVGGEEE-BZZOAKBMSA-N
MW449.59 g/mol
LogP5.91
Rot. Bonds7

About (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108620795) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108620795
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H35NO4/c1-7-9-16-29-24(19-10-13-21(14-11-19)28(4,5)6)23(26(31)27(29)32)25(30)20-12-15-22(33-8-2)18(3)17-20/h10-15,17,24,30H,7-9,16H2,1-6H3/b25-23-
InChIKeyBKHHJXLQVGGEEE-BZZOAKBMSA-N
XLogP5.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.91
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)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 23963218
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108620799
(4E,5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98420517
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620756
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635685
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620882
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719178
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719526
(4Z)-1-butyl-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)pyrrolidine-2,3-dione
CID 108620741
(4Z)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640433
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108691661

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108620795) is (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C)c2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is BKHHJXLQVGGEEE-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H35NO4/c1-7-9-16-29-24(19-10-13-21(14-11-19)28(4,5)6)23(26(31)27(29)32)25(30)20-12-15-22(33-8-2)18(3)17-20/h10-15,17,24,30H,7-9,16H2,1-6H3/b25-23-.
What are the key properties of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 449.59 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108620795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).