4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile

C17H9FN2O3 — CID 110582986

IUPAC4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(O)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H9FN2O3/c18-12-5-3-11(4-6-12)14-15(21)17(23)20(16(14)22)13-7-1-10(9-19)2-8-13/h1-8,21H
InChIKeySYQDDXPSGJXCBD-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.54
Rot. Bonds2

About 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110582986) has the molecular formula C17H9FN2O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110582986
Molecular FormulaC17H9FN2O3
Molecular Weight308.27 g/mol
Exact Mass308.06
IUPAC Name4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(O)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C17H9FN2O3/c18-12-5-3-11(4-6-12)14-15(21)17(23)20(16(14)22)13-7-1-10(9-19)2-8-13/h1-8,21H
InChIKeySYQDDXPSGJXCBD-UHFFFAOYSA-N
XLogP2.54
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110583383
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110587434
1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582980
4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110545834
3-hydroxy-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580996
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581960
4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585739
3-(4-ethoxyphenyl)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110583267
4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110600112
4-(2,4,5-trioxoimidazolidin-1-yl)benzonitrile
CID 43131910
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582945

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110582986) is 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(O)=C(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is SYQDDXPSGJXCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN2O3/c18-12-5-3-11(4-6-12)14-15(21)17(23)20(16(14)22)13-7-1-10(9-19)2-8-13/h1-8,21H.
What are the key properties of 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 308.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110582986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).