diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate

C20H21NO6 — CID 10761728

IUPACdiethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO6/c1-5-24-19(22)16-11(3)21-12(4)17(20(23)25-6-2)18(16)13-7-8-14-15(9-13)27-10-26-14/h7-9H,5-6,10H2,1-4H3
InChIKeyXVUNPLZWCOUXFA-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.45
Rot. Bonds5

About diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate

diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 10761728) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID10761728
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Namediethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO6/c1-5-24-19(22)16-11(3)21-12(4)17(20(23)25-6-2)18(16)13-7-8-14-15(9-13)27-10-26-14/h7-9H,5-6,10H2,1-4H3
InChIKeyXVUNPLZWCOUXFA-UHFFFAOYSA-N
XLogP3.45
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate (CID 10761728) is diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate is CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is XVUNPLZWCOUXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-5-24-19(22)16-11(3)21-12(4)17(20(23)25-6-2)18(16)13-7-8-14-15(9-13)27-10-26-14/h7-9H,5-6,10H2,1-4H3.
What are the key properties of diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate?
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 371.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 10761728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).