ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate

C14H15ClN2O2 — CID 145288794

IUPACethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(Cl)n1C(C)c1ccccc1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-13(18)12-9-16-14(15)17(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyXHBMZBIZTDUVEX-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate

ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 145288794) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID145288794
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(Cl)n1C(C)c1ccccc1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-13(18)12-9-16-14(15)17(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3
InChIKeyXHBMZBIZTDUVEX-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid
CID 139436729
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
ethyl 3-[(1S)-1-phenylethyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 1201653
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
ethyl 8-chloroimidazo[1,2-a]pyridine-3-carboxylate;sulfuric acid
CID 91757252
ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
CID 169109329
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
3-ethoxycarbonylimidazo[1,2-a]pyridine-8-carboxylic acid
CID 59588419

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate (CID 145288794) is ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate is CCOC(=O)c1cnc(Cl)n1C(C)c1ccccc1.
What is the InChIKey of ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is XHBMZBIZTDUVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-19-13(18)12-9-16-14(15)17(12)10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate?
ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 145288794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).