ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate

C20H28N2O9 — CID 159885056

IUPACethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate
SMILESCCO.CCOc1cnc(C(=O)OC)cc1OC.COC(=O)c1cc(OC)c(O)cn1
InChIInChI=1S/C10H13NO4.C8H9NO4.C2H6O/c1-4-15-9-6-11-7(10(12)14-3)5-8(9)13-2;1-12-7-3-5(8(11)13-2)9-4-6(7)10;1-2-3/h5-6H,4H2,1-3H3;3-4,10H,1-2H3;3H,2H2,1H3
InChIKeyNUAJEYAQCKEKKL-UHFFFAOYSA-N
MW440.45 g/mol
LogP1.86
Rot. Bonds6

About ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate

ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate (PubChem CID 159885056) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate.

Molecular Properties

Compound Nameethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate
PubChem CID159885056
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Nameethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate
SMILESCCO.CCOc1cnc(C(=O)OC)cc1OC.COC(=O)c1cc(OC)c(O)cn1
InChIInChI=1S/C10H13NO4.C8H9NO4.C2H6O/c1-4-15-9-6-11-7(10(12)14-3)5-8(9)13-2;1-12-7-3-5(8(11)13-2)9-4-6(7)10;1-2-3/h5-6H,4H2,1-3H3;3-4,10H,1-2H3;3H,2H2,1H3
InChIKeyNUAJEYAQCKEKKL-UHFFFAOYSA-N
XLogP1.86
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate?
The IUPAC name of ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate (CID 159885056) is ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate.
What is the SMILES notation for ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate?
The canonical SMILES for ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate is CCO.CCOc1cnc(C(=O)OC)cc1OC.COC(=O)c1cc(OC)c(O)cn1.
What is the InChIKey of ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate?
The InChIKey is NUAJEYAQCKEKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.C8H9NO4.C2H6O/c1-4-15-9-6-11-7(10(12)14-3)5-8(9)13-2;1-12-7-3-5(8(11)13-2)9-4-6(7)10;1-2-3/h5-6H,4H2,1-3H3;3-4,10H,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate?
ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methyl 5-ethoxy-4-methoxypyridine-2-carboxylate;methyl 5-hydroxy-4-methoxypyridine-2-carboxylate is sourced from PubChem (CID 159885056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).