4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid

C18H16N2O8 — CID 58799450

IUPAC4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cc(C(=O)O)nc(C(=O)OCC)c2)cc(C(=O)O)n1
InChIInChI=1S/C18H16N2O8/c1-3-27-17(25)13-7-9(5-11(19-13)15(21)22)10-6-12(16(23)24)20-14(8-10)18(26)28-4-2/h5-8H,3-4H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJYULSPRKSJIDIE-UHFFFAOYSA-N
MW388.33 g/mol
LogP1.89
Rot. Bonds7

About 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid

4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid (PubChem CID 58799450) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid
PubChem CID58799450
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cc(C(=O)O)nc(C(=O)OCC)c2)cc(C(=O)O)n1
InChIInChI=1S/C18H16N2O8/c1-3-27-17(25)13-7-9(5-11(19-13)15(21)22)10-6-12(16(23)24)20-14(8-10)18(26)28-4-2/h5-8H,3-4H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyJYULSPRKSJIDIE-UHFFFAOYSA-N
XLogP1.89
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid?
The IUPAC name of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid (CID 58799450) is 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid is CCOC(=O)c1cc(-c2cc(C(=O)O)nc(C(=O)OCC)c2)cc(C(=O)O)n1.
What is the InChIKey of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid?
The InChIKey is JYULSPRKSJIDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-3-27-17(25)13-7-9(5-11(19-13)15(21)22)10-6-12(16(23)24)20-14(8-10)18(26)28-4-2/h5-8H,3-4H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid?
4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid has a molecular weight of 388.33 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-ethoxycarbonylpyridine-2-carboxylic acid is sourced from PubChem (CID 58799450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).