3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid

C15H20N2O2Sn — CID 69222485

IUPAC3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1ccc([Sn](C)(C)C)cc1)n1cncc1C(=O)O
InChIInChI=1S/C12H11N2O2.3CH3.Sn/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16;;;;/h3-9H,1H3,(H,15,16);3*1H3;
InChIKeyBPQUCZJDMUBCGK-UHFFFAOYSA-N
MW379.05 g/mol
LogP2.74
Rot. Bonds4

About 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid

3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid (PubChem CID 69222485) has the molecular formula C15H20N2O2Sn and a molecular weight of 379.05 g/mol. Its IUPAC name is 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid
PubChem CID69222485
Molecular FormulaC15H20N2O2Sn
Molecular Weight379.05 g/mol
Exact Mass380.05
IUPAC Name3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid
SMILESCC(c1ccc([Sn](C)(C)C)cc1)n1cncc1C(=O)O
InChIInChI=1S/C12H11N2O2.3CH3.Sn/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16;;;;/h3-9H,1H3,(H,15,16);3*1H3;
InChIKeyBPQUCZJDMUBCGK-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
CID 18442038
azetidin-1-amine;3-[1-(4-iodophenyl)ethyl]imidazole-4-carboxylic acid
CID 146563006
3-[1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylic acid
CID 138505747
1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-one
CID 118230742
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321198
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
3-benzhydrylimidazole-4-carboxylic acid;hydrochloride
CID 70597369
N-(azetidin-1-yl)-3-[(1R)-1-(4-iodophenyl)ethyl]imidazole-4-carboxamide
CID 118268500
1-[3-[(1S)-1-phenylethyl]imidazole-4-carbonyl]pyrrolidin-2-one
CID 770218
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid (CID 69222485) is 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid is CC(c1ccc([Sn](C)(C)C)cc1)n1cncc1C(=O)O.
What is the InChIKey of 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid?
The InChIKey is BPQUCZJDMUBCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O2.3CH3.Sn/c1-9(10-5-3-2-4-6-10)14-8-13-7-11(14)12(15)16;;;;/h3-9H,1H3,(H,15,16);3*1H3;.
What are the key properties of 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid?
3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid has a molecular weight of 379.05 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-trimethylstannylphenyl)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 69222485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).