4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile

C17H15NO3 — CID 12813703

IUPAC4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(C(C)=O)c(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15NO3/c1-12(19)16-8-7-15(20-2)9-17(16)21-11-14-5-3-13(10-18)4-6-14/h3-9H,11H2,1-2H3
InChIKeyIISQWNLELZZUHN-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.35
Rot. Bonds5

About 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile

4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile (PubChem CID 12813703) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
PubChem CID12813703
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(C(C)=O)c(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15NO3/c1-12(19)16-8-7-15(20-2)9-17(16)21-11-14-5-3-13(10-18)4-6-14/h3-9H,11H2,1-2H3
InChIKeyIISQWNLELZZUHN-UHFFFAOYSA-N
XLogP3.35
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile
CID 11758449
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
4-acetyl-3-methoxybenzonitrile
CID 70047109
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile (CID 12813703) is 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile is COc1ccc(C(C)=O)c(OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is IISQWNLELZZUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12(19)16-8-7-15(20-2)9-17(16)21-11-14-5-3-13(10-18)4-6-14/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile?
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 12813703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).