[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate

C20H21N3O7 — CID 55315243

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C20H21N3O7/c1-5-28-19-13(7-6-8-21-19)20(24)29-11-16-22-23-18(30-16)12-9-14(25-2)17(27-4)15(10-12)26-3/h6-10H,5,11H2,1-4H3
InChIKeyJXAHZABFLYYHIO-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.91
Rot. Bonds9

About [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate (PubChem CID 55315243) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate
PubChem CID55315243
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIInChI=1S/C20H21N3O7/c1-5-28-19-13(7-6-8-21-19)20(24)29-11-16-22-23-18(30-16)12-9-14(25-2)17(27-4)15(10-12)26-3/h6-10H,5,11H2,1-4H3
InChIKeyJXAHZABFLYYHIO-UHFFFAOYSA-N
XLogP2.91
TPSA115.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxy-4-methylbenzoate
CID 7567448
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-difluorobenzoate
CID 7951432
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
CID 7887694
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-methylfuran-2-carboxylate
CID 25102415
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27189410
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 7146445
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1H-indazole-3-carboxylate
CID 7372505
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 1H-indazole-6-carboxylate
CID 33057564
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxybenzoate
CID 16523857

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate (CID 55315243) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate?
The InChIKey is JXAHZABFLYYHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-5-28-19-13(7-6-8-21-19)20(24)29-11-16-22-23-18(30-16)12-9-14(25-2)17(27-4)15(10-12)26-3/h6-10H,5,11H2,1-4H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate has a molecular weight of 415.40 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 55315243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).