ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate

C21H23N3O6 — CID 1304689

IUPACethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C
InChIInChI=1S/C21H23N3O6/c1-7-29-21(25)15-10-14(11(2)22-12(15)3)20-24-23-19(30-20)13-8-16(26-4)18(28-6)17(9-13)27-5/h8-10H,7H2,1-6H3
InChIKeyGGDFSZKICOJBNO-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.62
Rot. Bonds7

About ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate

ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate (PubChem CID 1304689) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate
PubChem CID1304689
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Nameethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C
InChIInChI=1S/C21H23N3O6/c1-7-29-21(25)15-10-14(11(2)22-12(15)3)20-24-23-19(30-20)13-8-16(26-4)18(28-6)17(9-13)27-5/h8-10H,7H2,1-6H3
InChIKeyGGDFSZKICOJBNO-UHFFFAOYSA-N
XLogP3.62
TPSA105.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate (CID 1304689) is ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C.
What is the InChIKey of ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
The InChIKey is GGDFSZKICOJBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-7-29-21(25)15-10-14(11(2)22-12(15)3)20-24-23-19(30-20)13-8-16(26-4)18(28-6)17(9-13)27-5/h8-10H,7H2,1-6H3.
What are the key properties of ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate?
ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-5-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 1304689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).