2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine

C18H14ClN3 — CID 86649881

IUPAC2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine
SMILESCc1cccc(C#Cc2cn(-c3ccnc(Cl)c3)c(C)n2)c1
InChIInChI=1S/C18H14ClN3/c1-13-4-3-5-15(10-13)6-7-16-12-22(14(2)21-16)17-8-9-20-18(19)11-17/h3-5,8-12H,1-2H3
InChIKeyMYCDNCHVAPFDIO-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.94
Rot. Bonds1

About 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine

2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine (PubChem CID 86649881) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine
PubChem CID86649881
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC Name2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine
SMILESCc1cccc(C#Cc2cn(-c3ccnc(Cl)c3)c(C)n2)c1
InChIInChI=1S/C18H14ClN3/c1-13-4-3-5-15(10-13)6-7-16-12-22(14(2)21-16)17-8-9-20-18(19)11-17/h3-5,8-12H,1-2H3
InChIKeyMYCDNCHVAPFDIO-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine?
The IUPAC name of 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine (CID 86649881) is 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine.
What is the SMILES notation for 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine?
The canonical SMILES for 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine is Cc1cccc(C#Cc2cn(-c3ccnc(Cl)c3)c(C)n2)c1.
What is the InChIKey of 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine?
The InChIKey is MYCDNCHVAPFDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3/c1-13-4-3-5-15(10-13)6-7-16-12-22(14(2)21-16)17-8-9-20-18(19)11-17/h3-5,8-12H,1-2H3.
What are the key properties of 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine?
2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine has a molecular weight of 307.78 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methyl-4-[2-(3-methylphenyl)ethynyl]imidazol-1-yl]pyridine is sourced from PubChem (CID 86649881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).