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

C22H21N3O4 — CID 162667562

IUPACethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccc(OC)cc1
InChIInChI=1S/C22H21N3O4/c1-4-28-22(26)20-15(2)24-21(18-7-5-6-17(12-18)13-23)25(20)29-14-16-8-10-19(27-3)11-9-16/h5-12H,4,14H2,1-3H3
InChIKeyVOYKIJVLSORMOS-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.54
Rot. Bonds7

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

ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate (PubChem CID 162667562) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate
PubChem CID162667562
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccc(OC)cc1
InChIInChI=1S/C22H21N3O4/c1-4-28-22(26)20-15(2)24-21(18-7-5-6-17(12-18)13-23)25(20)29-14-16-8-10-19(27-3)11-9-16/h5-12H,4,14H2,1-3H3
InChIKeyVOYKIJVLSORMOS-UHFFFAOYSA-N
XLogP3.54
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate (CID 162667562) is ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate?
The InChIKey is VOYKIJVLSORMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-28-22(26)20-15(2)24-21(18-7-5-6-17(12-18)13-23)25(20)29-14-16-8-10-19(27-3)11-9-16/h5-12H,4,14H2,1-3H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate?
ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-3-[(4-methoxyphenyl)methoxy]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 162667562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).