[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C18H19NO6 — CID 2106027

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H19NO6/c1-4-24-17-13(6-5-9-19-17)18(21)25-11-14(20)12-7-8-15(22-2)16(10-12)23-3/h5-10H,4,11H2,1-3H3
InChIKeyXEOQWJPZUYZMPJ-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.54
Rot. Bonds8

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2106027) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2106027
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H19NO6/c1-4-24-17-13(6-5-9-19-17)18(21)25-11-14(20)12-7-8-15(22-2)16(10-12)23-3/h5-10H,4,11H2,1-3H3
InChIKeyXEOQWJPZUYZMPJ-UHFFFAOYSA-N
XLogP2.54
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2106027) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is XEOQWJPZUYZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-4-24-17-13(6-5-9-19-17)18(21)25-11-14(20)12-7-8-15(22-2)16(10-12)23-3/h5-10H,4,11H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2106027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).