5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole

C14H14N2O — CID 122368627

IUPAC5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole
SMILESCOc1ccc(C#Cc2cnc(C)n2C)cc1
InChIInChI=1S/C14H14N2O/c1-11-15-10-13(16(11)2)7-4-12-5-8-14(17-3)9-6-12/h5-6,8-10H,1-3H3
InChIKeyHJLFSOPZEGXIOE-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.14
Rot. Bonds1

About 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole

5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole (PubChem CID 122368627) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole
PubChem CID122368627
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole
SMILESCOc1ccc(C#Cc2cnc(C)n2C)cc1
InChIInChI=1S/C14H14N2O/c1-11-15-10-13(16(11)2)7-4-12-5-8-14(17-3)9-6-12/h5-6,8-10H,1-3H3
InChIKeyHJLFSOPZEGXIOE-UHFFFAOYSA-N
XLogP2.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
3-[2-(4-methoxyphenyl)ethynyl]-1,5-dimethylpyrazol-4-amine
CID 10776484
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
CID 59356855
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094
ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
CID 102405659
2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
CID 102256695

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole (CID 122368627) is 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole is COc1ccc(C#Cc2cnc(C)n2C)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole?
The InChIKey is HJLFSOPZEGXIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-11-15-10-13(16(11)2)7-4-12-5-8-14(17-3)9-6-12/h5-6,8-10H,1-3H3.
What are the key properties of 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole?
5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole has a molecular weight of 226.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethynyl]-1,2-dimethylimidazole is sourced from PubChem (CID 122368627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).