2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine

C17H16ClNO — CID 11219884

IUPAC2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2cc(C)c(Cl)c(C)c2)n1
InChIInChI=1S/C17H16ClNO/c1-12-10-16(11-13(2)17(12)18)20-9-5-8-15-7-4-6-14(3)19-15/h4,6-7,10-11H,9H2,1-3H3
InChIKeyAJIMMXSZSUMWSE-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.09
Rot. Bonds2

About 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine

2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine (PubChem CID 11219884) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
PubChem CID11219884
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2cc(C)c(Cl)c(C)c2)n1
InChIInChI=1S/C17H16ClNO/c1-12-10-16(11-13(2)17(12)18)20-9-5-8-15-7-4-6-14(3)19-15/h4,6-7,10-11H,9H2,1-3H3
InChIKeyAJIMMXSZSUMWSE-UHFFFAOYSA-N
XLogP4.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine 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-methyl-6-[3-(4-propan-2-ylphenoxy)prop-1-ynyl]pyridine
CID 11323067
2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11150172
2-[3-(2,3-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11322699
2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxyprop-1-ynyl]-6-methylpyridine
CID 143046525
[6-[(4-chloro-3,5-dimethylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 79232634
2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
2-chloro-5-[2-(2-methoxyphenoxy)ethoxy]-1,3-dimethylbenzene
CID 2284147
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
2-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-6-methylpyridine
CID 83135260
2-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]phenyl]acetonitrile
CID 19050147
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
2-methyl-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine
CID 18763105

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine (CID 11219884) is 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine is Cc1cccc(C#CCOc2cc(C)c(Cl)c(C)c2)n1.
What is the InChIKey of 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine?
The InChIKey is AJIMMXSZSUMWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12-10-16(11-13(2)17(12)18)20-9-5-8-15-7-4-6-14(3)19-15/h4,6-7,10-11H,9H2,1-3H3.
What are the key properties of 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine?
2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine has a molecular weight of 285.77 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3,5-dimethylphenoxy)prop-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11219884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).