4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate

C34H28Cl2N4O12 — CID 91125706

About 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate

4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate (PubChem CID 91125706) has the molecular formula C34H28Cl2N4O12 and a molecular weight of 755.52 g/mol. Its IUPAC name is 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate
• PubChem CID: 91125706
• Molecular Formula: C34H28Cl2N4O12
• Molecular Weight: 755.52 g/mol
• Exact Mass: 754.11
• IUPAC Name: 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cc(C(=O)Cl)nc(C(=O)OCC)c2)cc(C(=O)Cl)n1.CCOC(=O)c1cc(-c2cc(C)nc(C(=O)O)c2)cc(C(=O)O)n1
• InChI: InChI=1S/C18H14Cl2N2O6.C16H14N2O6/c1-3-27-17(25)13-7-9(5-11(21-13)15(19)23)10-6-12(16(20)24)22-14(8-10)18(26)28-4-2;1-3-24-16(23)13-7-10(6-12(18-13)15(21)22)9-4-8(2)17-11(5-9)14(19)20/h5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: AVJYQPSRADHBTF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 239.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?

The IUPAC name of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate (CID 91125706) is 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate.

What is the SMILES notation for 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?

The canonical SMILES for 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2cc(C(=O)Cl)nc(C(=O)OCC)c2)cc(C(=O)Cl)n1.CCOC(=O)c1cc(-c2cc(C)nc(C(=O)O)c2)cc(C(=O)O)n1.

What is the InChIKey of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?

The InChIKey is AVJYQPSRADHBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O6.C16H14N2O6/c1-3-27-17(25)13-7-9(5-11(21-13)15(19)23)10-6-12(16(20)24)22-14(8-10)18(26)28-4-2;1-3-24-16(23)13-7-10(6-12(18-13)15(21)22)9-4-8(2)17-11(5-9)14(19)20/h5-8H,3-4H2,1-2H3;4-7H,3H2,1-2H3,(H,19,20)(H,21,22).

What are the key properties of 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?

4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate has a molecular weight of 755.52 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-carboxy-6-ethoxycarbonyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid;ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 91125706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).