3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile

C17H14ClNO2 — CID 89267976

IUPAC3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
SMILESCc1c(CC=O)ccc(Oc2cc(Cl)cc(C#N)c2)c1C
InChIInChI=1S/C17H14ClNO2/c1-11-12(2)17(4-3-14(11)5-6-20)21-16-8-13(10-19)7-15(18)9-16/h3-4,6-9H,5H2,1-2H3
InChIKeyMXAZLCCYLNQIBG-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.36
Rot. Bonds4

About 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile

3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile (PubChem CID 89267976) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
PubChem CID89267976
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
SMILESCc1c(CC=O)ccc(Oc2cc(Cl)cc(C#N)c2)c1C
InChIInChI=1S/C17H14ClNO2/c1-11-12(2)17(4-3-14(11)5-6-20)21-16-8-13(10-19)7-15(18)9-16/h3-4,6-9H,5H2,1-2H3
InChIKeyMXAZLCCYLNQIBG-UHFFFAOYSA-N
XLogP4.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
ethyl 3-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-methylphenyl]propanoate
CID 143122010
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
CID 71214549
ethyl 2-[2-bromo-6-(3-chloro-5-cyanophenoxy)phenyl]-2,2-difluoroacetate
CID 176697447
3-chloro-5-[[3-methyl-2-oxo-5-(2-pyridin-4-yloxyethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 91588000
2-chloro-N-[[4-chloro-2-(3-chloro-5-cyanophenoxy)phenyl]methyl]-4-methylsulfonylbenzamide
CID 68795047

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile (CID 89267976) is 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile is Cc1c(CC=O)ccc(Oc2cc(Cl)cc(C#N)c2)c1C.
What is the InChIKey of 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile?
The InChIKey is MXAZLCCYLNQIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-11-12(2)17(4-3-14(11)5-6-20)21-16-8-13(10-19)7-15(18)9-16/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile?
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile has a molecular weight of 299.76 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile is sourced from PubChem (CID 89267976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).