ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate

C21H18ClN3O3 — CID 162657228

IUPACethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccccc1Cl
InChIInChI=1S/C21H18ClN3O3/c1-3-27-21(26)19-14(2)24-20(16-9-6-7-15(11-16)12-23)25(19)28-13-17-8-4-5-10-18(17)22/h4-11H,3,13H2,1-2H3
InChIKeyXWKCRQLKTQGBES-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.19
Rot. Bonds6

About ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate

ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate (PubChem CID 162657228) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate
PubChem CID162657228
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Nameethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccccc1Cl
InChIInChI=1S/C21H18ClN3O3/c1-3-27-21(26)19-14(2)24-20(16-9-6-7-15(11-16)12-23)25(19)28-13-17-8-4-5-10-18(17)22/h4-11H,3,13H2,1-2H3
InChIKeyXWKCRQLKTQGBES-UHFFFAOYSA-N
XLogP4.19
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate (CID 162657228) is ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccccc1Cl.
What is the InChIKey of ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate?
The InChIKey is XWKCRQLKTQGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-3-27-21(26)19-14(2)24-20(16-9-6-7-15(11-16)12-23)25(19)28-13-17-8-4-5-10-18(17)22/h4-11H,3,13H2,1-2H3.
What are the key properties of ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate?
ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate has a molecular weight of 395.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chlorophenyl)methoxy]-2-(3-cyanophenyl)-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 162657228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).