methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate

C22H19ClN4O3 — CID 118256393

IUPACmethyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3nc(C)n(-c4ccccc4Cl)c3C)n2)cc1C
InChIInChI=1S/C22H19ClN4O3/c1-12-11-15(9-10-16(12)22(28)29-4)20-25-21(30-26-20)19-13(2)27(14(3)24-19)18-8-6-5-7-17(18)23/h5-11H,1-4H3
InChIKeyUKECPTAYRKRSQT-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.95
Rot. Bonds4

About methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate

methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate (PubChem CID 118256393) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate
PubChem CID118256393
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Namemethyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3nc(C)n(-c4ccccc4Cl)c3C)n2)cc1C
InChIInChI=1S/C22H19ClN4O3/c1-12-11-15(9-10-16(12)22(28)29-4)20-25-21(30-26-20)19-13(2)27(14(3)24-19)18-8-6-5-7-17(18)23/h5-11H,1-4H3
InChIKeyUKECPTAYRKRSQT-UHFFFAOYSA-N
XLogP4.95
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate with MolForge

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Related Compounds

5-[1-(2-bromophenyl)-2,5-dimethylimidazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 118256420
methyl 4-[5-[1-(2,6-dimethylphenyl)-5-methylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoate
CID 118256443
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 67528201
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 86645653
4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid
CID 118256405
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496
methyl 2-amino-1-(2-chlorophenyl)benzimidazole-5-carboxylate
CID 139659046
dimethyl 4-(2-chlorophenyl)-6-methylbenzene-1,3-dicarboxylate
CID 174705944
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate (CID 118256393) is methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate is COC(=O)c1ccc(-c2noc(-c3nc(C)n(-c4ccccc4Cl)c3C)n2)cc1C.
What is the InChIKey of methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate?
The InChIKey is UKECPTAYRKRSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-12-11-15(9-10-16(12)22(28)29-4)20-25-21(30-26-20)19-13(2)27(14(3)24-19)18-8-6-5-7-17(18)23/h5-11H,1-4H3.
What are the key properties of methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate?
methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate has a molecular weight of 422.87 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-(2-chlorophenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 118256393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).