5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H27F5N2O6 — CID 88511629

About 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88511629) has the molecular formula C23H27F5N2O6 and a molecular weight of 522.47 g/mol. Its IUPAC name is 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 88511629
• Molecular Formula: C23H27F5N2O6
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.18
• IUPAC Name: 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(COCCOCCN)=C(C(=O)OC(C)C)[C@@H]1c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C23H27F5N2O6/c1-10(2)36-23(32)14-12(9-35-8-7-34-6-5-29)30-11(3)13(22(31)33-4)15(14)16-17(24)19(26)21(28)20(27)18(16)25/h10,15,30H,5-9,29H2,1-4H3/t15-/m1/s1
• InChIKey: XSBCXHJTAAKLET-OAHLLOKOSA-N
• XLogP: 2.71
• TPSA: 109.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 88511629) is 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(COCCOCCN)=C(C(=O)OC(C)C)[C@@H]1c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is XSBCXHJTAAKLET-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27F5N2O6/c1-10(2)36-23(32)14-12(9-35-8-7-34-6-5-29)30-11(3)13(22(31)33-4)15(14)16-17(24)19(26)21(28)20(27)18(16)25/h10,15,30H,5-9,29H2,1-4H3/t15-/m1/s1.

What are the key properties of 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 522.47 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88511629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).