4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid

C23H22N4O4 — CID 118256405

IUPAC4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1noc(-c2nc(C)n(-c3c(C)cccc3C)c2C)n1
InChIInChI=1S/C23H22N4O4/c1-12-7-6-8-13(2)20(12)27-14(3)19(24-15(27)4)22-25-21(26-31-22)17-10-9-16(23(28)29)11-18(17)30-5/h6-11H,1-5H3,(H,28,29)
InChIKeyKTXYIUQMTRTMSX-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.53
Rot. Bonds5

About 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid

4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid (PubChem CID 118256405) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid
PubChem CID118256405
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1noc(-c2nc(C)n(-c3c(C)cccc3C)c2C)n1
InChIInChI=1S/C23H22N4O4/c1-12-7-6-8-13(2)20(12)27-14(3)19(24-15(27)4)22-25-21(26-31-22)17-10-9-16(23(28)29)11-18(17)30-5/h6-11H,1-5H3,(H,28,29)
InChIKeyKTXYIUQMTRTMSX-UHFFFAOYSA-N
XLogP4.53
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid (CID 118256405) is 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1noc(-c2nc(C)n(-c3c(C)cccc3C)c2C)n1.
What is the InChIKey of 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid?
The InChIKey is KTXYIUQMTRTMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-12-7-6-8-13(2)20(12)27-14(3)19(24-15(27)4)22-25-21(26-31-22)17-10-9-16(23(28)29)11-18(17)30-5/h6-11H,1-5H3,(H,28,29).
What are the key properties of 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid?
4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid has a molecular weight of 418.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylimidazol-4-yl]-1,2,4-oxadiazol-3-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 118256405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).