2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile

C17H12FNO3 — CID 3849157

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile
SMILESN#CC(CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12FNO3/c18-14-4-1-11(2-5-14)15(20)7-13(9-19)12-3-6-16-17(8-12)22-10-21-16/h1-6,8,13H,7,10H2
InChIKeyYNWIUNXEJAHKRG-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.43
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile

2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile (PubChem CID 3849157) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile
PubChem CID3849157
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile
SMILESN#CC(CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H12FNO3/c18-14-4-1-11(2-5-14)15(20)7-13(9-19)12-3-6-16-17(8-12)22-10-21-16/h1-6,8,13H,7,10H2
InChIKeyYNWIUNXEJAHKRG-UHFFFAOYSA-N
XLogP3.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile (CID 3849157) is 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile is N#CC(CC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile?
The InChIKey is YNWIUNXEJAHKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-14-4-1-11(2-5-14)15(20)7-13(9-19)12-3-6-16-17(8-12)22-10-21-16/h1-6,8,13H,7,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile?
2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile has a molecular weight of 297.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(4-fluorophenyl)-4-oxobutanenitrile is sourced from PubChem (CID 3849157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).