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

C22H18N4O3 — CID 162654274

IUPACethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1cccc(C#N)c1
InChIInChI=1S/C22H18N4O3/c1-3-28-22(27)20-15(2)25-21(19-9-5-7-17(11-19)13-24)26(20)29-14-18-8-4-6-16(10-18)12-23/h4-11H,3,14H2,1-2H3
InChIKeyVTDSEQYHLBMZIR-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate (PubChem CID 162654274) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
PubChem CID162654274
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Nameethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1cccc(C#N)c1
InChIInChI=1S/C22H18N4O3/c1-3-28-22(27)20-15(2)25-21(19-9-5-7-17(11-19)13-24)26(20)29-14-18-8-4-6-16(10-18)12-23/h4-11H,3,14H2,1-2H3
InChIKeyVTDSEQYHLBMZIR-UHFFFAOYSA-N
XLogP3.41
TPSA100.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-cyanophenyl)-3-(3-hydroxypropoxy)-5-methylimidazole-4-carboxylic acid
CID 170161093
ethyl 5-(3-cyanophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182921
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
2-(3-cyanophenyl)-5-methyl-3-propan-2-yloxyimidazole-4-carboxylic acid
CID 170162960
3-(4-methyl-1-phenylmethoxyimidazol-2-yl)benzonitrile
CID 175957912
ethyl 4-amino-2-(3-cyanophenyl)-6-(2-phenylmethoxyethoxy)pyrimidine-5-carboxylate
CID 155447872
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775
ethyl 2-(3-cyanophenyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
CID 131988139
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
(3-cyanophenyl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66119090
2-(3-cyanophenyl)-3-methoxy-5-methyl-N-phenylimidazole-4-carboxamide;ethyl 2-(3-cyano-4-fluorophenyl)-3-hydroxy-5-methylimidazole-4-carboxylate;ethyl 2-(3-cyanophenyl)-3,5-dimethylimidazole-4-carboxylate
CID 163695753
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate (CID 162654274) is ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)nc(-c2cccc(C#N)c2)n1OCc1cccc(C#N)c1.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate?
The InChIKey is VTDSEQYHLBMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-3-28-22(27)20-15(2)25-21(19-9-5-7-17(11-19)13-24)26(20)29-14-18-8-4-6-16(10-18)12-23/h4-11H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate?
ethyl 2-(3-cyanophenyl)-3-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 3.41, 6 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-[(3-cyanophenyl)methoxy]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 162654274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).