methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate

C21H19N3O2 — CID 50952859

IUPACmethyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-26-19(25)8-5-13-24-15-23-20(17-6-3-2-4-7-17)21(24)18-11-9-16(14-22)10-12-18/h2-4,6-7,9-12,15H,5,8,13H2,1H3
InChIKeyITEYFMRZBIIRPU-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.04
Rot. Bonds6

About methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate

methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate (PubChem CID 50952859) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate
PubChem CID50952859
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namemethyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate
SMILESCOC(=O)CCCn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-26-19(25)8-5-13-24-15-23-20(17-6-3-2-4-7-17)21(24)18-11-9-16(14-22)10-12-18/h2-4,6-7,9-12,15H,5,8,13H2,1H3
InChIKeyITEYFMRZBIIRPU-UHFFFAOYSA-N
XLogP4.04
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate?
The IUPAC name of methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate (CID 50952859) is methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate is COC(=O)CCCn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1.
What is the InChIKey of methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate?
The InChIKey is ITEYFMRZBIIRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-26-19(25)8-5-13-24-15-23-20(17-6-3-2-4-7-17)21(24)18-11-9-16(14-22)10-12-18/h2-4,6-7,9-12,15H,5,8,13H2,1H3.
What are the key properties of methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate?
methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate has a molecular weight of 345.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-cyanophenyl)-4-phenylimidazol-1-yl]butanoate is sourced from PubChem (CID 50952859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).