(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C28H35NO3 — CID 108649789

IUPAC(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2C)C1c1ccc(CC)cc1
InChIInChI=1S/C28H35NO3/c1-7-9-16-29-24(20-13-11-19(8-2)12-14-20)23(26(31)27(29)32)25(30)22-17-21(28(4,5)6)15-10-18(22)3/h10-15,17,24,30H,7-9,16H2,1-6H3/b25-23+
InChIKeyQJWPTQYEEVLZAH-WJTDDFOZSA-N
MW433.59 g/mol
LogP6.08
Rot. Bonds6

About (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108649789) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID108649789
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2C)C1c1ccc(CC)cc1
InChIInChI=1S/C28H35NO3/c1-7-9-16-29-24(20-13-11-19(8-2)12-14-20)23(26(31)27(29)32)25(30)22-17-21(28(4,5)6)15-10-18(22)3/h10-15,17,24,30H,7-9,16H2,1-6H3/b25-23+
InChIKeyQJWPTQYEEVLZAH-WJTDDFOZSA-N
XLogP6.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640571
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649806
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620756
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612641
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108649979
(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664669
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649780
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643293
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624408
(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108620750
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719262
(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108620740

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108649789) is (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2C)C1c1ccc(CC)cc1.
What is the InChIKey of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is QJWPTQYEEVLZAH-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H35NO3/c1-7-9-16-29-24(20-13-11-19(8-2)12-14-20)23(26(31)27(29)32)25(30)22-17-21(28(4,5)6)15-10-18(22)3/h10-15,17,24,30H,7-9,16H2,1-6H3/b25-23+.
What are the key properties of (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108649789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).