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

C19H13FN2O4 — CID 121414287

IUPAC4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid
SMILESCc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)O)cc4F)n3)cc12
InChIInChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)17-21-18(26-22-17)12-6-5-11(19(23)24)7-14(12)20/h3-8H,1-2H3,(H,23,24)
InChIKeyGMDGNVLUPHTFNM-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.60
Rot. Bonds3

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

4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid (PubChem CID 121414287) has the molecular formula C19H13FN2O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid
PubChem CID121414287
Molecular FormulaC19H13FN2O4
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Name4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid
SMILESCc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)O)cc4F)n3)cc12
InChIInChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)17-21-18(26-22-17)12-6-5-11(19(23)24)7-14(12)20/h3-8H,1-2H3,(H,23,24)
InChIKeyGMDGNVLUPHTFNM-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

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

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Related Compounds

methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 121414266
2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
CID 163880214
[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanediol
CID 139417058
[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 139417046
4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride
CID 172951304
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
5-[5-(2-fluoro-6-methylphenyl)-1,2,4-oxadiazol-3-yl]-2,4-dimethylbenzoic acid
CID 158213305
4-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 129038073
3-fluoro-4-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827642
3-fluoro-4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827573
5-[5-(2-fluoro-3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4-trimethylbenzoic acid
CID 161472595
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid (CID 121414287) is 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid is Cc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)O)cc4F)n3)cc12.
What is the InChIKey of 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid?
The InChIKey is GMDGNVLUPHTFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4/c1-9-3-4-10(2)16-13(9)8-15(25-16)17-21-18(26-22-17)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-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid?
4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-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-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 121414287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).