4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C26H18ClFN2O4 — CID 108602981

IUPAC4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2F)ccc1Cl
InChIInChI=1S/C26H18ClFN2O4/c1-2-34-21-13-16(9-12-19(21)27)24(31)22-23(18-5-3-4-6-20(18)28)30(26(33)25(22)32)17-10-7-15(14-29)8-11-17/h3-13,23,31H,2H2,1H3/b24-22+
InChIKeyRASOCEGNPUHYPF-ZNTNEXAZSA-N
MW476.89 g/mol
LogP5.38
Rot. Bonds5

About 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108602981) has the molecular formula C26H18ClFN2O4 and a molecular weight of 476.89 g/mol. Its IUPAC name is 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108602981
Molecular FormulaC26H18ClFN2O4
Molecular Weight476.89 g/mol
Exact Mass476.09
IUPAC Name4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2F)ccc1Cl
InChIInChI=1S/C26H18ClFN2O4/c1-2-34-21-13-16(9-12-19(21)27)24(31)22-23(18-5-3-4-6-20(18)28)30(26(33)25(22)32)17-10-7-15(14-29)8-11-17/h3-13,23,31H,2H2,1H3/b24-22+
InChIKeyRASOCEGNPUHYPF-ZNTNEXAZSA-N
XLogP5.38
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108603011
4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602995
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680670
[3-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688393
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677207
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108645877
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678852
4-[(3Z)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601346
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644910
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644375
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644654
(4Z)-5-(4-bromophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687353

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108602981) is 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2F)ccc1Cl.
What is the InChIKey of 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is RASOCEGNPUHYPF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H18ClFN2O4/c1-2-34-21-13-16(9-12-19(21)27)24(31)22-23(18-5-3-4-6-20(18)28)30(26(33)25(22)32)17-10-7-15(14-29)8-11-17/h3-13,23,31H,2H2,1H3/b24-22+.
What are the key properties of 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 476.89 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108602981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).