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

C25H29NO3 — CID 108640571

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2C)C1c1ccccc1
InChIInChI=1S/C25H29NO3/c1-6-14-26-21(17-10-8-7-9-11-17)20(23(28)24(26)29)22(27)19-15-18(25(3,4)5)13-12-16(19)2/h7-13,15,21,27H,6,14H2,1-5H3/b22-20+
InChIKeyMSXMDSMNYCJCHU-LSDHQDQOSA-N
MW391.51 g/mol
LogP5.12
Rot. Bonds4

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione (PubChem CID 108640571) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
PubChem CID108640571
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2C)C1c1ccccc1
InChIInChI=1S/C25H29NO3/c1-6-14-26-21(17-10-8-7-9-11-17)20(23(28)24(26)29)22(27)19-15-18(25(3,4)5)13-12-16(19)2/h7-13,15,21,27H,6,14H2,1-5H3/b22-20+
InChIKeyMSXMDSMNYCJCHU-LSDHQDQOSA-N
XLogP5.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.12
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-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664506
(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649789
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620090
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646957
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652049
(4E)-1-butyl-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664669
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618470
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620813
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108648511
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639150
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624408
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612641

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione (CID 108640571) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)(C)C)ccc2C)C1c1ccccc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
The InChIKey is MSXMDSMNYCJCHU-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H29NO3/c1-6-14-26-21(17-10-8-7-9-11-17)20(23(28)24(26)29)22(27)19-15-18(25(3,4)5)13-12-16(19)2/h7-13,15,21,27H,6,14H2,1-5H3/b22-20+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione has a molecular weight of 391.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).