2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate

C13H13ClN2O2 — CID 171987057

IUPAC2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate
SMILESCc1nccn1CCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-10-15-6-7-16(10)8-9-18-13(17)11-2-4-12(14)5-3-11/h2-7H,8-9H2,1H3
InChIKeyZBFBELAJASBRKW-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.70
Rot. Bonds4

About 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate

2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate (PubChem CID 171987057) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate
PubChem CID171987057
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate
SMILESCc1nccn1CCOC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-10-15-6-7-16(10)8-9-18-13(17)11-2-4-12(14)5-3-11/h2-7H,8-9H2,1H3
InChIKeyZBFBELAJASBRKW-UHFFFAOYSA-N
XLogP2.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 154338771
(4-chlorophenyl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533707
2-(2-methylimidazol-1-yl)ethyl 5-amino-2-(dimethylamino)benzoate
CID 61493365
methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
CID 61493916
2-(2-methylimidazol-1-yl)ethyl 2-amino-5-fluorobenzoate
CID 61493741
2-(2-methylimidazol-1-yl)ethyl 2-(2-aminophenoxy)acetate
CID 61493883
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]imidazole
CID 112687525
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
2-(2-methylimidazol-1-yl)ethyl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 57434267
methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
CID 63039745
2-[2-(2-methylimidazol-1-yl)ethoxy]ethanol
CID 61075883

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate?
The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate (CID 171987057) is 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate?
The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate is Cc1nccn1CCOC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate?
The InChIKey is ZBFBELAJASBRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-10-15-6-7-16(10)8-9-18-13(17)11-2-4-12(14)5-3-11/h2-7H,8-9H2,1H3.
What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate?
2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate has a molecular weight of 264.71 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)ethyl 4-chlorobenzoate is sourced from PubChem (CID 171987057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).