5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H24F3N3O6 — CID 70060736

About 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70060736) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70060736
• Molecular Formula: C26H24F3N3O6
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.16
• IUPAC Name: 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24F3N3O6/c1-15-20(24(33)37-2)21(16-8-5-9-19(12-16)32(35)36)22(23(30-15)26(27,28)29)25(34)38-11-10-31-13-17-6-3-4-7-18(17)14-31/h3-9,12,21,30H,10-11,13-14H2,1-2H3
• InChIKey: RWEOSPATDJTSBH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70060736) is 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCCN2Cc3ccccc3C2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RWEOSPATDJTSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6/c1-15-20(24(33)37-2)21(16-8-5-9-19(12-16)32(35)36)22(23(30-15)26(27,28)29)25(34)38-11-10-31-13-17-6-3-4-7-18(17)14-31/h3-9,12,21,30H,10-11,13-14H2,1-2H3.

What are the key properties of 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 531.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70060736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).