methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate

C13H15NO3 — CID 65454282

IUPACmethyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
SMILESCOC(=O)CCOc1c(C)cc(C#N)cc1C
InChIInChI=1S/C13H15NO3/c1-9-6-11(8-14)7-10(2)13(9)17-5-4-12(15)16-3/h6-7H,4-5H2,1-3H3
InChIKeyGCQYJWJIJCCDNT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.12
Rot. Bonds4

About methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate

methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate (PubChem CID 65454282) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
PubChem CID65454282
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
SMILESCOC(=O)CCOc1c(C)cc(C#N)cc1C
InChIInChI=1S/C13H15NO3/c1-9-6-11(8-14)7-10(2)13(9)17-5-4-12(15)16-3/h6-7H,4-5H2,1-3H3
InChIKeyGCQYJWJIJCCDNT-UHFFFAOYSA-N
XLogP2.12
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate 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

6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
methyl 3-(4-cyano-2,6-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79622459
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate
CID 63948895
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
2-(4-cyano-2,6-dimethylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 65472855
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)acetamide
CID 65472840
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913
ethyl 3-(3-cyano-5-methoxyphenoxy)propanoate
CID 103566190

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate?
The IUPAC name of methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate (CID 65454282) is methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate.
What is the SMILES notation for methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate?
The canonical SMILES for methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate is COC(=O)CCOc1c(C)cc(C#N)cc1C.
What is the InChIKey of methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate?
The InChIKey is GCQYJWJIJCCDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-6-11(8-14)7-10(2)13(9)17-5-4-12(15)16-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate?
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate has a molecular weight of 233.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate is sourced from PubChem (CID 65454282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).