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

C21H18N2O4 — CID 121414325

IUPAC4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C(C)C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)oc12
InChIInChI=1S/C21H18N2O4/c1-11(2)15-9-4-12(3)18-16(15)10-17(26-18)20-22-19(23-27-20)13-5-7-14(8-6-13)21(24)25/h4-11H,1-3H3,(H,24,25)
InChIKeyRJNSHMCRVBGUPH-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.28
Rot. Bonds4

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

4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121414325) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121414325
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C(C)C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)oc12
InChIInChI=1S/C21H18N2O4/c1-11(2)15-9-4-12(3)18-16(15)10-17(26-18)20-22-19(23-27-20)13-5-7-14(8-6-13)21(24)25/h4-11H,1-3H3,(H,24,25)
InChIKeyRJNSHMCRVBGUPH-UHFFFAOYSA-N
XLogP5.28
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121414325) is 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccc(C(C)C)c2cc(-c3nc(-c4ccc(C(=O)O)cc4)no3)oc12.
What is the InChIKey of 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is RJNSHMCRVBGUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-11(2)15-9-4-12(3)18-16(15)10-17(26-18)20-22-19(23-27-20)13-5-7-14(8-6-13)21(24)25/h4-11H,1-3H3,(H,24,25).
What are the key properties of 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121414325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).