decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate

C25H33F3N2O6 — CID 70397431

About decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate

decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate (PubChem CID 70397431) has the molecular formula C25H33F3N2O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate.

Molecular Properties

• Compound Name: decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate
• PubChem CID: 70397431
• Molecular Formula: C25H33F3N2O6
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.23
• IUPAC Name: decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate
• SMILES: CCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C25H33F3N2O6/c1-4-5-6-7-8-9-10-13-16-34-24(31)35-23-18(3)29-17(2)22(30(32)33)21(23)19-14-11-12-15-20(19)36-25(26,27)28/h11-12,14-15,21,29H,4-10,13,16H2,1-3H3
• InChIKey: WJMJNLCJLHUVMJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate?

The IUPAC name of decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate (CID 70397431) is decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate.

What is the SMILES notation for decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate?

The canonical SMILES for decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate is CCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OC(F)(F)F.

What is the InChIKey of decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate?

The InChIKey is WJMJNLCJLHUVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O6/c1-4-5-6-7-8-9-10-13-16-34-24(31)35-23-18(3)29-17(2)22(30(32)33)21(23)19-14-11-12-15-20(19)36-25(26,27)28/h11-12,14-15,21,29H,4-10,13,16H2,1-3H3.

What are the key properties of decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate?

decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate has a molecular weight of 514.54 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate is sourced from PubChem (CID 70397431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).