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

C28H22Cl2N2O3 — CID 108670886

IUPAC4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCC(C)(C)c1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H22Cl2N2O3/c1-28(2,3)19-9-6-17(7-10-19)24-23(25(33)18-8-13-21(29)22(30)14-18)26(34)27(35)32(24)20-11-4-16(15-31)5-12-20/h4-14,24,33H,1-3H3/b25-23-
InChIKeyZSSKFNLEVYDZES-BZZOAKBMSA-N
MW505.40 g/mol
LogP6.79
Rot. Bonds3

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

4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108670886) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108670886
Molecular FormulaC28H22Cl2N2O3
Molecular Weight505.40 g/mol
Exact Mass504.10
IUPAC Name4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCC(C)(C)c1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H22Cl2N2O3/c1-28(2,3)19-9-6-17(7-10-19)24-23(25(33)18-8-13-21(29)22(30)14-18)26(34)27(35)32(24)20-11-4-16(15-31)5-12-20/h4-14,24,33H,1-3H3/b25-23-
InChIKeyZSSKFNLEVYDZES-BZZOAKBMSA-N
XLogP6.79
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.79
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)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717246
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670866
4-[(3Z)-2-(4-tert-butylphenyl)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670911
4-[(3E)-2-(4-tert-butylphenyl)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670840
4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670870
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639134
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633842
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108717379
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108601215
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674974
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670771
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620860

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108670886) is 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is ZSSKFNLEVYDZES-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c1-28(2,3)19-9-6-17(7-10-19)24-23(25(33)18-8-13-21(29)22(30)14-18)26(34)27(35)32(24)20-11-4-16(15-31)5-12-20/h4-14,24,33H,1-3H3/b25-23-.
What are the key properties of 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 505.40 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108670886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).