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

C25H26F2N2O6 — CID 70384493

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

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate (PubChem CID 70384493) has the molecular formula C25H26F2N2O6 and a molecular weight of 488.49 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate.

Molecular Properties

• Compound Name: [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate
• PubChem CID: 70384493
• Molecular Formula: C25H26F2N2O6
• Molecular Weight: 488.49 g/mol
• Exact Mass: 488.18
• IUPAC Name: [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate
• SMILES: CC1=C(OC(=O)OCCCCc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
• InChI: InChI=1S/C25H26F2N2O6/c1-16-22(29(31)32)21(19-13-6-7-14-20(19)34-24(26)27)23(17(2)28-16)35-25(30)33-15-9-8-12-18-10-4-3-5-11-18/h3-7,10-11,13-14,21,24,28H,8-9,12,15H2,1-2H3
• InChIKey: LGHVWLQYTFCKCT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.49
LogP ≤ 5	5.89
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] 4-phenylbutyl carbonate?

The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate (CID 70384493) is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate.

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

The canonical SMILES for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate is CC1=C(OC(=O)OCCCCc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1.

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

The InChIKey is LGHVWLQYTFCKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O6/c1-16-22(29(31)32)21(19-13-6-7-14-20(19)34-24(26)27)23(17(2)28-16)35-25(30)33-15-9-8-12-18-10-4-3-5-11-18/h3-7,10-11,13-14,21,24,28H,8-9,12,15H2,1-2H3.

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

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 4-phenylbutyl carbonate has a molecular weight of 488.49 g/mol, XLogP of 5.89, 10 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] 4-phenylbutyl carbonate is sourced from PubChem (CID 70384493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).