5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

C25H21F3N2O7 — CID 13219230

About 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (PubChem CID 13219230) has the molecular formula C25H21F3N2O7 and a molecular weight of 518.44 g/mol. Its IUPAC name is 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
• PubChem CID: 13219230
• Molecular Formula: C25H21F3N2O7
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.13
• IUPAC Name: 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
• SMILES: COC(=O)c1c(C)nc(C)c(C(=O)OCCOc2cccc(C(F)(F)F)c2)c1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21F3N2O7/c1-14-20(23(31)35-3)22(16-6-4-8-18(12-16)30(33)34)21(15(2)29-14)24(32)37-11-10-36-19-9-5-7-17(13-19)25(26,27)28/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: USQWHZSYSGTPAN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 117.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (CID 13219230) is 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OCCOc2cccc(C(F)(F)F)c2)c1-c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?

The InChIKey is USQWHZSYSGTPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O7/c1-14-20(23(31)35-3)22(16-6-4-8-18(12-16)30(33)34)21(15(2)29-14)24(32)37-11-10-36-19-9-5-7-17(13-19)25(26,27)28/h4-9,12-13H,10-11H2,1-3H3.

What are the key properties of 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate?

5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate has a molecular weight of 518.44 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-methyl 3-O-[2-[3-(trifluoromethyl)phenoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 13219230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).