4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid

C20H13F3N2O4 — CID 121432524

IUPAC4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4C(F)(F)F)no3)cc12
InChIInChI=1S/C20H13F3N2O4/c1-9-3-4-10(2)16-13(9)8-15(28-16)18-24-17(25-29-18)12-6-5-11(19(26)27)7-14(12)20(21,22)23/h3-8H,1-2H3,(H,26,27)
InChIKeyJCLUMFGPTRFSEE-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.48
Rot. Bonds3

About 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid

4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid (PubChem CID 121432524) has the molecular formula C20H13F3N2O4 and a molecular weight of 402.33 g/mol. Its IUPAC name is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid
PubChem CID121432524
Molecular FormulaC20H13F3N2O4
Molecular Weight402.33 g/mol
Exact Mass402.08
IUPAC Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4C(F)(F)F)no3)cc12
InChIInChI=1S/C20H13F3N2O4/c1-9-3-4-10(2)16-13(9)8-15(28-16)18-24-17(25-29-18)12-6-5-11(19(26)27)7-14(12)20(21,22)23/h3-8H,1-2H3,(H,26,27)
InChIKeyJCLUMFGPTRFSEE-UHFFFAOYSA-N
XLogP5.48
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid (CID 121432524) is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4C(F)(F)F)no3)cc12.
What is the InChIKey of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is JCLUMFGPTRFSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4/c1-9-3-4-10(2)16-13(9)8-15(28-16)18-24-17(25-29-18)12-6-5-11(19(26)27)7-14(12)20(21,22)23/h3-8H,1-2H3,(H,26,27).
What are the key properties of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid?
4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 402.33 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 121432524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).