4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C30H28N2O3 — CID 108670870

IUPAC4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H28N2O3/c1-18-6-7-19(2)24(16-18)27(33)25-26(21-10-12-22(13-11-21)30(3,4)5)32(29(35)28(25)34)23-14-8-20(17-31)9-15-23/h6-16,26,33H,1-5H3/b27-25+
InChIKeyIIVUZAJIERFILC-IMVLJIQESA-N
MW464.57 g/mol
LogP6.10
Rot. Bonds3

About 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108670870) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108670870
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H28N2O3/c1-18-6-7-19(2)24(16-18)27(33)25-26(21-10-12-22(13-11-21)30(3,4)5)32(29(35)28(25)34)23-14-8-20(17-31)9-15-23/h6-16,26,33H,1-5H3/b27-25+
InChIKeyIIVUZAJIERFILC-IMVLJIQESA-N
XLogP6.10
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.10
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

4-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576351
4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633827
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639150
4-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108577952
4-[(3E)-2-(4-tert-butylphenyl)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670840
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670696
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593122
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670886
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670868
[4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687859
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674904
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670866

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108670870) is 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is IIVUZAJIERFILC-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N2O3/c1-18-6-7-19(2)24(16-18)27(33)25-26(21-10-12-22(13-11-21)30(3,4)5)32(29(35)28(25)34)23-14-8-20(17-31)9-15-23/h6-16,26,33H,1-5H3/b27-25+.
What are the key properties of 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 464.57 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108670870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).