2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile

C16H12FNO3 — CID 60656990

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C(=O)COc2ccccc2C#N)cc1F
InChIInChI=1S/C16H12FNO3/c1-20-16-7-6-11(8-13(16)17)14(19)10-21-15-5-3-2-4-12(15)9-18/h2-8H,10H2,1H3
InChIKeyJSDZCZQZNKPMGT-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.97
Rot. Bonds5

About 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile

2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 60656990) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
PubChem CID60656990
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile
SMILESCOc1ccc(C(=O)COc2ccccc2C#N)cc1F
InChIInChI=1S/C16H12FNO3/c1-20-16-7-6-11(8-13(16)17)14(19)10-21-15-5-3-2-4-12(15)9-18/h2-8H,10H2,1H3
InChIKeyJSDZCZQZNKPMGT-UHFFFAOYSA-N
XLogP2.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
1-(3-fluoro-4-methoxyphenyl)-2-(3-methoxyphenoxy)ethanone
CID 43220187
2-[2-(2,5-difluorophenyl)-2-oxoethoxy]benzonitrile
CID 60643058
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 23826491
2-(2-bromo-4-chlorophenoxy)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 55373790
1-(3-fluoro-4-methoxyphenyl)-2-phenylmethoxyethanone
CID 62030398
1-(3-fluoro-4-methoxyphenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564530
1-(3-bromo-4-methoxyphenyl)-2-(2,4-difluorophenoxy)ethanone
CID 43218884
4-chloro-2-[2-(2-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 114323741
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 7542520
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318517

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile (CID 60656990) is 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile is COc1ccc(C(=O)COc2ccccc2C#N)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is JSDZCZQZNKPMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-16-7-6-11(8-13(16)17)14(19)10-21-15-5-3-2-4-12(15)9-18/h2-8H,10H2,1H3.
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile?
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 285.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 60656990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).