5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C24H28Cl2N4O6 — CID 54547757

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54547757) has the molecular formula C24H28Cl2N4O6 and a molecular weight of 539.42 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54547757
• Molecular Formula: C24H28Cl2N4O6
• Molecular Weight: 539.42 g/mol
• Exact Mass: 538.14
• IUPAC Name: 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCC(C)(O)Cn2cncn2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C24H28Cl2N4O6/c1-5-36-23(32)20-17(9-35-11-24(3,33)10-30-13-27-12-28-30)29-14(2)18(22(31)34-4)19(20)15-7-6-8-16(25)21(15)26/h6-8,12-13,18-19,33H,5,9-11H2,1-4H3
• InChIKey: ZHTCSULBQZDVBF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 125.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54547757) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCC(C)(O)Cn2cncn2)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ZHTCSULBQZDVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O6/c1-5-36-23(32)20-17(9-35-11-24(3,33)10-30-13-27-12-28-30)29-14(2)18(22(31)34-4)19(20)15-7-6-8-16(25)21(15)26/h6-8,12-13,18-19,33H,5,9-11H2,1-4H3.

What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.42 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54547757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).