ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate

C17H17N3O3 — CID 162644649

IUPACethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate
SMILESC=CCOn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)OCC
InChIInChI=1S/C17H17N3O3/c1-4-9-23-20-15(17(21)22-5-2)12(3)19-16(20)14-8-6-7-13(10-14)11-18/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyDBBBOLKPDJCAJT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate

ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate (PubChem CID 162644649) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate
PubChem CID162644649
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate
SMILESC=CCOn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)OCC
InChIInChI=1S/C17H17N3O3/c1-4-9-23-20-15(17(21)22-5-2)12(3)19-16(20)14-8-6-7-13(10-14)11-18/h4,6-8,10H,1,5,9H2,2-3H3
InChIKeyDBBBOLKPDJCAJT-UHFFFAOYSA-N
XLogP2.52
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate (CID 162644649) is ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate is C=CCOn1c(-c2cccc(C#N)c2)nc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate?
The InChIKey is DBBBOLKPDJCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-4-9-23-20-15(17(21)22-5-2)12(3)19-16(20)14-8-6-7-13(10-14)11-18/h4,6-8,10H,1,5,9H2,2-3H3.
What are the key properties of ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate?
ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyanophenyl)-5-methyl-3-prop-2-enoxyimidazole-4-carboxylate is sourced from PubChem (CID 162644649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).