4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C25H17FN2O4 — CID 108602962

IUPAC4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccccc1F
InChIInChI=1S/C25H17FN2O4/c1-32-20-9-5-3-7-18(20)23(29)21-22(17-6-2-4-8-19(17)26)28(25(31)24(21)30)16-12-10-15(14-27)11-13-16/h2-13,22,29H,1H3/b23-21-
InChIKeyLVWMWYPCDQSJLJ-LNVKXUELSA-N
MW428.42 g/mol
LogP4.33
Rot. Bonds4

About 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108602962) has the molecular formula C25H17FN2O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108602962
Molecular FormulaC25H17FN2O4
Molecular Weight428.42 g/mol
Exact Mass428.12
IUPAC Name4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccccc1F
InChIInChI=1S/C25H17FN2O4/c1-32-20-9-5-3-7-18(20)23(29)21-22(17-6-2-4-8-19(17)26)28(25(31)24(21)30)16-12-10-15(14-27)11-13-16/h2-13,22,29H,1H3/b23-21-
InChIKeyLVWMWYPCDQSJLJ-LNVKXUELSA-N
XLogP4.33
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.33
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-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108602995
4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579595
4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579555
4-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579539
[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687852
4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639433
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644868
4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108603011
4-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579612
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583062
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108605288
4-[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579552

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108602962) is 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccccc1F.
What is the InChIKey of 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is LVWMWYPCDQSJLJ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H17FN2O4/c1-32-20-9-5-3-7-18(20)23(29)21-22(17-6-2-4-8-19(17)26)28(25(31)24(21)30)16-12-10-15(14-27)11-13-16/h2-13,22,29H,1H3/b23-21-.
What are the key properties of 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 428.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(2-fluorophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108602962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).