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

C19H14N2O4 — CID 121414283

IUPAC4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIInChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
InChIKeyAVCXUODHLRZJJP-UHFFFAOYSA-N
MW334.33 g/mol
LogP4.46
Rot. Bonds3

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

4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121414283) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121414283
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
InChIInChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23)
InChIKeyAVCXUODHLRZJJP-UHFFFAOYSA-N
XLogP4.46
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.46
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]benzoic acid?
The IUPAC name of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121414283) is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12.
What is the InChIKey of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is AVCXUODHLRZJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c1-10-3-4-11(2)16-14(10)9-15(24-16)18-20-17(21-25-18)12-5-7-13(8-6-12)19(22)23/h3-9H,1-2H3,(H,22,23).
What are the key properties of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 334.33 g/mol, XLogP of 4.46, 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]benzoic acid is sourced from PubChem (CID 121414283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).