2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile

C18H15FN2O2 — CID 138970339

IUPAC2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccc(F)cc1)C2(C#N)C#N
InChIInChI=1S/C18H15FN2O2/c1-17(2)7-13(22)15-14(8-17)23-16(18(15,9-20)10-21)11-3-5-12(19)6-4-11/h3-6,16H,7-8H2,1-2H3
InChIKeyKAGFWCWBAHAHFJ-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.57
Rot. Bonds1

About 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile

2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile (PubChem CID 138970339) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
PubChem CID138970339
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(c1ccc(F)cc1)C2(C#N)C#N
InChIInChI=1S/C18H15FN2O2/c1-17(2)7-13(22)15-14(8-17)23-16(18(15,9-20)10-21)11-3-5-12(19)6-4-11/h3-6,16H,7-8H2,1-2H3
InChIKeyKAGFWCWBAHAHFJ-UHFFFAOYSA-N
XLogP3.57
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile with MolForge

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Related Compounds

2-(4-Fluorophenyl)-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 132517811
6,6-dimethyl-4-oxo-2-[4-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
CID 138970334
6,6-dimethyl-4-oxo-2-[2-(trifluoromethyl)phenyl]-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile
CID 138970340
2-(4-Fluorophenyl)-4-oxo-2,5,6,7-tetrahydro-1-benzofuran-3,3-dicarbonitrile
CID 138970348
4(2H)-Benzofuranone, 3,5,6,7-tetrahydro-6,6-dimethyl-2-phenyl-
CID 11390852
6-methyl-2-phenyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 13168906
2-Phenyl-3,5,6,7-tetrahydro-1-benzofuran-4(2H)-one
CID 13168907
3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one
CID 25033831
1-[2-(4-Fluorophenyl)-5-methyl-2,3-dihydrofuran-4-yl]ethanone
CID 46895163
1-[2-(4-fluorophenyl)-5-[(3S)-heptan-3-yl]-6-methyl-7,7a-dihydro-1-benzofuran-3-yl]ethanone
CID 144766390
6-fluoro-5',5'-dimethyl-6'-oxospiro[1H-2-benzofuran-3,3'-cyclohexene]-1'-carbonitrile
CID 162441716
6,6-Dimethyl-2-(4-methylphenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 13528636

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile (CID 138970339) is 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile is CC1(C)CC(=O)C2=C(C1)OC(c1ccc(F)cc1)C2(C#N)C#N.
What is the InChIKey of 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
The InChIKey is KAGFWCWBAHAHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-17(2)7-13(22)15-14(8-17)23-16(18(15,9-20)10-21)11-3-5-12(19)6-4-11/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile?
2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile has a molecular weight of 310.33 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3,3-dicarbonitrile is sourced from PubChem (CID 138970339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).