2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H34Cl2N2O12 — CID 15086836

About 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15086836) has the molecular formula C26H34Cl2N2O12 and a molecular weight of 637.47 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 15086836
• Molecular Formula: C26H34Cl2N2O12
• Molecular Weight: 637.47 g/mol
• Exact Mass: 636.15
• IUPAC Name: 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C22H28Cl2N2O6.C4H6O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24;5-1(3(7)8)2(6)4(9)10/h5-7,18,26H,4,8-12,25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: LKFLYCNXQSCXIV-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 224.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.47
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 15086836) is 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is LKFLYCNXQSCXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O6.C4H6O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24;5-1(3(7)8)2(6)4(9)10/h5-7,18,26H,4,8-12,25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 637.47 g/mol, XLogP of 0.81, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15086836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).