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

C20H16N2O4 — CID 121414292

IUPAC4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2c(C)c(-c3nc(-c4ccc(C(=O)O)cc4)no3)oc12
InChIInChI=1S/C20H16N2O4/c1-10-4-5-11(2)16-15(10)12(3)17(25-16)19-21-18(22-26-19)13-6-8-14(9-7-13)20(23)24/h4-9H,1-3H3,(H,23,24)
InChIKeyCVPSDVSNXRDGQS-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.77
Rot. Bonds3

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

4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121414292) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121414292
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2c(C)c(-c3nc(-c4ccc(C(=O)O)cc4)no3)oc12
InChIInChI=1S/C20H16N2O4/c1-10-4-5-11(2)16-15(10)12(3)17(25-16)19-21-18(22-26-19)13-6-8-14(9-7-13)20(23)24/h4-9H,1-3H3,(H,23,24)
InChIKeyCVPSDVSNXRDGQS-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-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121414292) is 4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccc(C)c2c(C)c(-c3nc(-c4ccc(C(=O)O)cc4)no3)oc12.
What is the InChIKey of 4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is CVPSDVSNXRDGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-10-4-5-11(2)16-15(10)12(3)17(25-16)19-21-18(22-26-19)13-6-8-14(9-7-13)20(23)24/h4-9H,1-3H3,(H,23,24).
What are the key properties of 4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic 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-(3,4,7-trimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121414292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).