[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate

C22H17FN2O6 — CID 46812992

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(-c4ccccc4F)o3)n2)cc1OC
InChIInChI=1S/C22H17FN2O6/c1-27-17-8-7-13(11-19(17)28-2)21-24-20(31-25-21)12-29-22(26)18-10-9-16(30-18)14-5-3-4-6-15(14)23/h3-11H,12H2,1-2H3
InChIKeyZLTKJZRDDRRYGB-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.51
Rot. Bonds7

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate (PubChem CID 46812992) has the molecular formula C22H17FN2O6 and a molecular weight of 424.38 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
PubChem CID46812992
Molecular FormulaC22H17FN2O6
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3ccc(-c4ccccc4F)o3)n2)cc1OC
InChIInChI=1S/C22H17FN2O6/c1-27-17-8-7-13(11-19(17)28-2)21-24-20(31-25-21)12-29-22(26)18-10-9-16(30-18)14-5-3-4-6-15(14)23/h3-11H,12H2,1-2H3
InChIKeyZLTKJZRDDRRYGB-UHFFFAOYSA-N
XLogP4.51
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate with MolForge

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-fluoro-4-methoxybenzoate
CID 8702810
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluorobenzoate
CID 18171401
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 46810022
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
CID 9485299
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 43819048

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate (CID 46812992) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate is COc1ccc(-c2noc(COC(=O)c3ccc(-c4ccccc4F)o3)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
The InChIKey is ZLTKJZRDDRRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O6/c1-27-17-8-7-13(11-19(17)28-2)21-24-20(31-25-21)12-29-22(26)18-10-9-16(30-18)14-5-3-4-6-15(14)23/h3-11H,12H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 46812992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).