diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H26BrF3N2O7 — CID 67860298

About diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67860298) has the molecular formula C23H26BrF3N2O7 and a molecular weight of 579.37 g/mol. Its IUPAC name is diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67860298
• Molecular Formula: C23H26BrF3N2O7
• Molecular Weight: 579.37 g/mol
• Exact Mass: 578.09
• IUPAC Name: diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1OCCCCBr
• InChI: InChI=1S/C23H26BrF3N2O7/c1-4-34-21(30)17-13(3)28-20(23(25,26)27)19(22(31)35-5-2)18(17)15-12-14(29(32)33)8-9-16(15)36-11-7-6-10-24/h8-9,12,18,28H,4-7,10-11H2,1-3H3
• InChIKey: ZTLFOVZXCJMTQJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67860298) is diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1OCCCCBr.

What is the InChIKey of diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ZTLFOVZXCJMTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N2O7/c1-4-34-21(30)17-13(3)28-20(23(25,26)27)19(22(31)35-5-2)18(17)15-12-14(29(32)33)8-9-16(15)36-11-7-6-10-24/h8-9,12,18,28H,4-7,10-11H2,1-3H3.

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

diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 579.37 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-[2-(4-bromobutoxy)-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67860298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).