4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile

C26H19ClN2O5 — CID 108639456

IUPAC4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2)cc1Cl
InChIInChI=1S/C26H19ClN2O5/c1-33-20-13-21(34-2)19(27)12-18(20)24(30)22-23(16-6-4-3-5-7-16)29(26(32)25(22)31)17-10-8-15(14-28)9-11-17/h3-13,23,30H,1-2H3/b24-22+
InChIKeyBFDPDEFYQUKRRK-ZNTNEXAZSA-N
MW474.90 g/mol
LogP4.86
Rot. Bonds5

About 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile

4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile (PubChem CID 108639456) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
PubChem CID108639456
Molecular FormulaC26H19ClN2O5
Molecular Weight474.90 g/mol
Exact Mass474.10
IUPAC Name4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2)cc1Cl
InChIInChI=1S/C26H19ClN2O5/c1-33-20-13-21(34-2)19(27)12-18(20)24(30)22-23(16-6-4-3-5-7-16)29(26(32)25(22)31)17-10-8-15(14-28)9-11-17/h3-13,23,30H,1-2H3/b24-22+
InChIKeyBFDPDEFYQUKRRK-ZNTNEXAZSA-N
XLogP4.86
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579555
4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639433
[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-cyanophenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687876
4-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579612
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633298
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616703
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618604
4-[(3E)-2-(4-tert-butylphenyl)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670840
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642395
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682321
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583782

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile (CID 108639456) is 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2)cc1Cl.
What is the InChIKey of 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
The InChIKey is BFDPDEFYQUKRRK-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c1-33-20-13-21(34-2)19(27)12-18(20)24(30)22-23(16-6-4-3-5-7-16)29(26(32)25(22)31)17-10-8-15(14-28)9-11-17/h3-13,23,30H,1-2H3/b24-22+.
What are the key properties of 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile has a molecular weight of 474.90 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108639456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).