2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid

C15H14N2O3 — CID 22271697

IUPAC2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid
SMILESCOc1cccc(C#Cc2nc(C)c(C(=O)O)n2C)c1
InChIInChI=1S/C15H14N2O3/c1-10-14(15(18)19)17(2)13(16-10)8-7-11-5-4-6-12(9-11)20-3/h4-6,9H,1-3H3,(H,18,19)
InChIKeyCGWZCXAGRVAYOQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.84
Rot. Bonds2

About 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid

2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid (PubChem CID 22271697) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid
PubChem CID22271697
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid
SMILESCOc1cccc(C#Cc2nc(C)c(C(=O)O)n2C)c1
InChIInChI=1S/C15H14N2O3/c1-10-14(15(18)19)17(2)13(16-10)8-7-11-5-4-6-12(9-11)20-3/h4-6,9H,1-3H3,(H,18,19)
InChIKeyCGWZCXAGRVAYOQ-UHFFFAOYSA-N
XLogP1.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid (CID 22271697) is 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid is COc1cccc(C#Cc2nc(C)c(C(=O)O)n2C)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid?
The InChIKey is CGWZCXAGRVAYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-14(15(18)19)17(2)13(16-10)8-7-11-5-4-6-12(9-11)20-3/h4-6,9H,1-3H3,(H,18,19).
What are the key properties of 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid?
2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylic acid is sourced from PubChem (CID 22271697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).