3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile

C17H15NO3 — CID 143234153

IUPAC3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(C)cc2)c(C#N)c1O
InChIInChI=1S/C17H15NO3/c1-11-3-5-13(6-4-11)10-21-16-8-7-14(12(2)19)17(20)15(16)9-18/h3-8,20H,10H2,1-2H3
InChIKeyGQIDYKPXDIAGCY-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.35
Rot. Bonds4

About 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile

3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile (PubChem CID 143234153) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile
PubChem CID143234153
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile
SMILESCC(=O)c1ccc(OCc2ccc(C)cc2)c(C#N)c1O
InChIInChI=1S/C17H15NO3/c1-11-3-5-13(6-4-11)10-21-16-8-7-14(12(2)19)17(20)15(16)9-18/h3-8,20H,10H2,1-2H3
InChIKeyGQIDYKPXDIAGCY-UHFFFAOYSA-N
XLogP3.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
1-[4-[(4-chlorophenyl)methoxy]-2-hydroxy-3-methylphenyl]ethanone
CID 11243259
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
N-[3-acetyl-4-[(4-methylphenyl)methoxy]phenyl]butanamide
CID 31472185
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
4-[(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 14820072
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile?
The IUPAC name of 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile (CID 143234153) is 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile?
The canonical SMILES for 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile is CC(=O)c1ccc(OCc2ccc(C)cc2)c(C#N)c1O.
What is the InChIKey of 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile?
The InChIKey is GQIDYKPXDIAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-3-5-13(6-4-11)10-21-16-8-7-14(12(2)19)17(20)15(16)9-18/h3-8,20H,10H2,1-2H3.
What are the key properties of 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile?
3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 143234153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).