4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile

C17H14FNO3 — CID 24696704

IUPAC4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
SMILESCOc1cc(C(C)=O)ccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C17H14FNO3/c1-11(20)13-5-6-16(17(8-13)21-2)22-10-14-4-3-12(9-19)7-15(14)18/h3-8H,10H2,1-2H3
InChIKeyIWRKBUCUUFSBMX-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.49
Rot. Bonds5

About 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile

4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile (PubChem CID 24696704) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
PubChem CID24696704
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
SMILESCOc1cc(C(C)=O)ccc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C17H14FNO3/c1-11(20)13-5-6-16(17(8-13)21-2)22-10-14-4-3-12(9-19)7-15(14)18/h3-8H,10H2,1-2H3
InChIKeyIWRKBUCUUFSBMX-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
1-[4-[(5-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 28530286
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
(4-cyano-2-methoxyphenyl) 2-(5-acetyl-2-methoxyphenyl)acetate
CID 43024517
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
CID 107697217
(4-acetyl-2-methoxyphenyl) 2-(4-cyanophenoxy)acetate
CID 8868983
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile (CID 24696704) is 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile is COc1cc(C(C)=O)ccc1OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile?
The InChIKey is IWRKBUCUUFSBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-11(20)13-5-6-16(17(8-13)21-2)22-10-14-4-3-12(9-19)7-15(14)18/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile?
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile has a molecular weight of 299.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 24696704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).