5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid

C17H20N2O2 — CID 175447101

IUPAC5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid
SMILESCC=Cc1ncc(C(C)c2cccc(C)c2C)n1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-5-7-16-18-10-15(19(16)17(20)21)13(4)14-9-6-8-11(2)12(14)3/h5-10,13H,1-4H3,(H,20,21)
InChIKeyQQUIAWUCIBOHSX-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.21
Rot. Bonds3

About 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid

5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid (PubChem CID 175447101) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid
PubChem CID175447101
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid
SMILESCC=Cc1ncc(C(C)c2cccc(C)c2C)n1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-5-7-16-18-10-15(19(16)17(20)21)13(4)14-9-6-8-11(2)12(14)3/h5-10,13H,1-4H3,(H,20,21)
InChIKeyQQUIAWUCIBOHSX-UHFFFAOYSA-N
XLogP4.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid?
The IUPAC name of 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid (CID 175447101) is 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid.
What is the SMILES notation for 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid?
The canonical SMILES for 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid is CC=Cc1ncc(C(C)c2cccc(C)c2C)n1C(=O)O.
What is the InChIKey of 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid?
The InChIKey is QQUIAWUCIBOHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-5-7-16-18-10-15(19(16)17(20)21)13(4)14-9-6-8-11(2)12(14)3/h5-10,13H,1-4H3,(H,20,21).
What are the key properties of 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid?
5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid has a molecular weight of 284.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,3-dimethylphenyl)ethyl]-2-prop-1-enylimidazole-1-carboxylic acid is sourced from PubChem (CID 175447101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).