methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate

C21H19N3O3 — CID 22098197

IUPACmethyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2c(C)cn(-c3ccc(C#N)cc3)c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-15-14-23(18-8-5-17(13-22)6-9-18)21(26)24(15)19-10-3-16(4-11-19)7-12-20(25)27-2/h3-6,8-11,14H,7,12H2,1-2H3
InChIKeyFQAKQDNARXFOAO-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate

methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate (PubChem CID 22098197) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate
PubChem CID22098197
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-n2c(C)cn(-c3ccc(C#N)cc3)c2=O)cc1
InChIInChI=1S/C21H19N3O3/c1-15-14-23(18-8-5-17(13-22)6-9-18)21(26)24(15)19-10-3-16(4-11-19)7-12-20(25)27-2/h3-6,8-11,14H,7,12H2,1-2H3
InChIKeyFQAKQDNARXFOAO-UHFFFAOYSA-N
XLogP2.91
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate (CID 22098197) is methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(-n2c(C)cn(-c3ccc(C#N)cc3)c2=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate?
The InChIKey is FQAKQDNARXFOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-15-14-23(18-8-5-17(13-22)6-9-18)21(26)24(15)19-10-3-16(4-11-19)7-12-20(25)27-2/h3-6,8-11,14H,7,12H2,1-2H3.
What are the key properties of methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate has a molecular weight of 361.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-cyanophenyl)-5-methyl-2-oxoimidazol-1-yl]phenyl]propanoate is sourced from PubChem (CID 22098197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).