3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile

C16H12FNO3 — CID 103567815

IUPAC3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2cccc(F)c2C(C)=O)c1
InChIInChI=1S/C16H12FNO3/c1-10(19)16-14(17)4-3-5-15(16)21-13-7-11(9-18)6-12(8-13)20-2/h3-8H,1-2H3
InChIKeyGNEMUMCTIDCSJU-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.70
Rot. Bonds4

About 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile

3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile (PubChem CID 103567815) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
PubChem CID103567815
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Oc2cccc(F)c2C(C)=O)c1
InChIInChI=1S/C16H12FNO3/c1-10(19)16-14(17)4-3-5-15(16)21-13-7-11(9-18)6-12(8-13)20-2/h3-8H,1-2H3
InChIKeyGNEMUMCTIDCSJU-UHFFFAOYSA-N
XLogP3.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-difluorophenoxy)-6-fluorophenyl]ethanone
CID 62785607
2-(3-cyano-5-methoxyphenoxy)-3-fluorobenzoic acid
CID 103566607
1-[2-(3-bromo-4-fluorophenoxy)-6-fluorophenyl]ethanone
CID 83235123
CID 158943354
CID 158943354
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
1-[2-[(5,6-dibromo-3-pyridinyl)oxy]-6-fluorophenyl]ethanone
CID 129188244
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
sodium 2,6-bis(3,5-dimethoxyphenoxy)benzoate
CID 45357799
2-acetyl-3-fluoro-6-methoxybenzonitrile
CID 83410546
1-[2-(4-ethyl-2-methoxyphenoxy)-6-fluorophenyl]ethanone
CID 107665218
1-[2-(4-chloro-3-ethylphenoxy)-6-fluorophenyl]ethanone
CID 43247767
3-(2-amino-3-ethoxyphenoxy)-5-methoxybenzonitrile
CID 103566387

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile (CID 103567815) is 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile is COc1cc(C#N)cc(Oc2cccc(F)c2C(C)=O)c1.
What is the InChIKey of 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile?
The InChIKey is GNEMUMCTIDCSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-10(19)16-14(17)4-3-5-15(16)21-13-7-11(9-18)6-12(8-13)20-2/h3-8H,1-2H3.
What are the key properties of 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile?
3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile has a molecular weight of 285.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-3-fluorophenoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103567815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).