2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile

C18H17NO2 — CID 166168641

IUPAC2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile
SMILESCC(=O)c1cc(Oc2c(C)ccc(C)c2C#N)ccc1C
InChIInChI=1S/C18H17NO2/c1-11-7-8-15(9-16(11)14(4)20)21-18-13(3)6-5-12(2)17(18)10-19/h5-9H,1-4H3
InChIKeyGGMHTCZJJVZRKV-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.48
Rot. Bonds3

About 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile

2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile (PubChem CID 166168641) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile
PubChem CID166168641
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile
SMILESCC(=O)c1cc(Oc2c(C)ccc(C)c2C#N)ccc1C
InChIInChI=1S/C18H17NO2/c1-11-7-8-15(9-16(11)14(4)20)21-18-13(3)6-5-12(2)17(18)10-19/h5-9H,1-4H3
InChIKeyGGMHTCZJJVZRKV-UHFFFAOYSA-N
XLogP4.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
CID 166168415
2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile
CID 166168947
1-[5-(2,4-dimethylphenoxy)-2-methylphenyl]ethanone
CID 59067571
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]ethanone
CID 142513728
4-(3-acetylphenoxy)-3,5-dimethylbenzonitrile
CID 79167595
3-(3-acetyl-4-methylphenyl)benzonitrile
CID 70243297
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
2-acetyl-4-chloro-6-methylbenzonitrile
CID 171004146
4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 139067374
(6-acetyl-2-cyano-3,4-dimethylphenyl) 4-methylbenzoate
CID 71484702

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile?
The IUPAC name of 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile (CID 166168641) is 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile.
What is the SMILES notation for 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile?
The canonical SMILES for 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile is CC(=O)c1cc(Oc2c(C)ccc(C)c2C#N)ccc1C.
What is the InChIKey of 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile?
The InChIKey is GGMHTCZJJVZRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-11-7-8-15(9-16(11)14(4)20)21-18-13(3)6-5-12(2)17(18)10-19/h5-9H,1-4H3.
What are the key properties of 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile?
2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile has a molecular weight of 279.34 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile is sourced from PubChem (CID 166168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).