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

C19H13FN2O4 — CID 155546317

IUPAC4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4F)no3)cc12
InChIInChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)12-6-5-11(19(23)24)7-14(12)20/h3-8H,1-2H3,(H,23,24)
InChIKeyVKVWPZOCWTYVPA-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.60
Rot. Bonds3

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

4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid (PubChem CID 155546317) has the molecular formula C19H13FN2O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid
PubChem CID155546317
Molecular FormulaC19H13FN2O4
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Name4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4F)no3)cc12
InChIInChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)12-6-5-11(19(23)24)7-14(12)20/h3-8H,1-2H3,(H,23,24)
InChIKeyVKVWPZOCWTYVPA-UHFFFAOYSA-N
XLogP4.60
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.60
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-fluorobenzoic acid?
The IUPAC name of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid (CID 155546317) is 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4F)no3)cc12.
What is the InChIKey of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is VKVWPZOCWTYVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)18-21-17(22-26-18)12-6-5-11(19(23)24)7-14(12)20/h3-8H,1-2H3,(H,23,24).
What are the key properties of 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid?
4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 352.32 g/mol, XLogP of 4.60, 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-fluorobenzoic acid is sourced from PubChem (CID 155546317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).