4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile

C17H14FNO3 — CID 17401659

IUPAC4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3/c1-11(17(20)13-4-6-14(18)7-5-13)22-15-8-3-12(10-19)9-16(15)21-2/h3-9,11H,1-2H3
InChIKeyNOHFSOCPUODSJG-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.36
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile

4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile (PubChem CID 17401659) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
PubChem CID17401659
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3/c1-11(17(20)13-4-6-14(18)7-5-13)22-15-8-3-12(10-19)9-16(15)21-2/h3-9,11H,1-2H3
InChIKeyNOHFSOCPUODSJG-UHFFFAOYSA-N
XLogP3.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535
N-[4-[(2R)-2-(4-cyano-2-methoxyphenoxy)propanoyl]phenyl]-2-methylpropanamide
CID 9459206
4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 4804879
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile
CID 107659292
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxyphenyl)propanamide
CID 7757378
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
2-(4-cyano-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112203
2-fluoro-6-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 62032368
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-cyclopentylpropanamide
CID 7757383

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The IUPAC name of 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile (CID 17401659) is 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The canonical SMILES for 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile is COc1cc(C#N)ccc1OC(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The InChIKey is NOHFSOCPUODSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-11(17(20)13-4-6-14(18)7-5-13)22-15-8-3-12(10-19)9-16(15)21-2/h3-9,11H,1-2H3.
What are the key properties of 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile has a molecular weight of 299.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile is sourced from PubChem (CID 17401659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).