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

C20H24F2N2O6 — CID 70384268

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

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate (PubChem CID 70384268) has the molecular formula C20H24F2N2O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate.

Molecular Properties

• Compound Name: [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate
• PubChem CID: 70384268
• Molecular Formula: C20H24F2N2O6
• Molecular Weight: 426.42 g/mol
• Exact Mass: 426.16
• IUPAC Name: [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate
• SMILES: CCCCCOC(=O)OC1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1OC(F)F
• InChI: InChI=1S/C20H24F2N2O6/c1-4-5-8-11-28-20(25)30-18-13(3)23-12(2)17(24(26)27)16(18)14-9-6-7-10-15(14)29-19(21)22/h6-7,9-10,16,19,23H,4-5,8,11H2,1-3H3
• InChIKey: HCYKHTCVICHTGM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.42
LogP ≤ 5	5.06
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 [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate?

The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate (CID 70384268) is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate.

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

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

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

The InChIKey is HCYKHTCVICHTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O6/c1-4-5-8-11-28-20(25)30-18-13(3)23-12(2)17(24(26)27)16(18)14-9-6-7-10-15(14)29-19(21)22/h6-7,9-10,16,19,23H,4-5,8,11H2,1-3H3.

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

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate has a molecular weight of 426.42 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate is sourced from PubChem (CID 70384268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).