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'}

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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).