[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C20H15FN2O5 — CID 40766539

IUPAC[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccccc1-c1noc(COC(=O)c2oc3c(F)cccc3c2C)n1
InChIInChI=1S/C20H15FN2O5/c1-11-12-7-5-8-14(21)18(12)27-17(11)20(24)26-10-16-22-19(23-28-16)13-6-3-4-9-15(13)25-2/h3-9H,10H2,1-2H3
InChIKeyDYXQVXREPVLVBA-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.30
Rot. Bonds5

About [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 40766539) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID40766539
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccccc1-c1noc(COC(=O)c2oc3c(F)cccc3c2C)n1
InChIInChI=1S/C20H15FN2O5/c1-11-12-7-5-8-14(21)18(12)27-17(11)20(24)26-10-16-22-19(23-28-16)13-6-3-4-9-15(13)25-2/h3-9H,10H2,1-2H3
InChIKeyDYXQVXREPVLVBA-UHFFFAOYSA-N
XLogP4.30
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluorobenzoate
CID 18171401
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-fluoro-4-methoxybenzoate
CID 8702810
pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43021599
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 55357349
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 30591489
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485514
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2H-chromene-3-carboxylate
CID 8746428
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812992
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-6-fluorobenzoate
CID 9414870
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33096882

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 40766539) is [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is COc1ccccc1-c1noc(COC(=O)c2oc3c(F)cccc3c2C)n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DYXQVXREPVLVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-11-12-7-5-8-14(21)18(12)27-17(11)20(24)26-10-16-22-19(23-28-16)13-6-3-4-9-15(13)25-2/h3-9H,10H2,1-2H3.
What are the key properties of [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 382.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40766539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).