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

C20H16N2O4 — CID 121414303

IUPAC4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)ccc1C(=O)O
InChIInChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)13-6-7-14(20(23)24)12(3)8-13/h4-9H,1-3H3,(H,23,24)
InChIKeyRCABFNHCHCUXEP-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.77
Rot. Bonds3

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

4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid (PubChem CID 121414303) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
PubChem CID121414303
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)ccc1C(=O)O
InChIInChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)13-6-7-14(20(23)24)12(3)8-13/h4-9H,1-3H3,(H,23,24)
InChIKeyRCABFNHCHCUXEP-UHFFFAOYSA-N
XLogP4.77
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.77
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]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid (CID 121414303) is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid is Cc1cc(-c2noc(-c3cc4c(C)ccc(C)c4o3)n2)ccc1C(=O)O.
What is the InChIKey of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?
The InChIKey is RCABFNHCHCUXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-10-4-5-11(2)17-15(10)9-16(25-17)19-21-18(22-26-19)13-6-7-14(20(23)24)12(3)8-13/h4-9H,1-3H3,(H,23,24).
What are the key properties of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid?
4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid has a molecular weight of 348.36 g/mol, XLogP of 4.77, 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]-2-methylbenzoic acid is sourced from PubChem (CID 121414303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).