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

C25H26F2N2O6 — CID 70385181

IUPAC[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate
SMILESCC1=C(OC(=O)OC(C)(C)Cc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C25H26F2N2O6/c1-15-21(29(31)32)20(18-12-8-9-13-19(18)33-23(26)27)22(16(2)28-15)34-24(30)35-25(3,4)14-17-10-6-5-7-11-17/h5-13,20,23,28H,14H2,1-4H3
InChIKeyQXZLXVAXNXEUJQ-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.89
Rot. Bonds8

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

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate (PubChem CID 70385181) 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] (2-methyl-1-phenylpropan-2-yl) carbonate.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate
PubChem CID70385181
Molecular FormulaC25H26F2N2O6
Molecular Weight488.49 g/mol
Exact Mass488.18
IUPAC Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate
SMILESCC1=C(OC(=O)OC(C)(C)Cc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C25H26F2N2O6/c1-15-21(29(31)32)20(18-12-8-9-13-19(18)33-23(26)27)22(16(2)28-15)34-24(30)35-25(3,4)14-17-10-6-5-7-11-17/h5-13,20,23,28H,14H2,1-4H3
InChIKeyQXZLXVAXNXEUJQ-UHFFFAOYSA-N
XLogP5.89
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate?
The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate (CID 70385181) is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate.
What is the SMILES notation for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate?
The canonical SMILES for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate is CC1=C(OC(=O)OC(C)(C)Cc2ccccc2)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] (2-methyl-1-phenylpropan-2-yl) carbonate?
The InChIKey is QXZLXVAXNXEUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O6/c1-15-21(29(31)32)20(18-12-8-9-13-19(18)33-23(26)27)22(16(2)28-15)34-24(30)35-25(3,4)14-17-10-6-5-7-11-17/h5-13,20,23,28H,14H2,1-4H3.
What are the key properties of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate?
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate has a molecular weight of 488.49 g/mol, XLogP of 5.89, 8 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] (2-methyl-1-phenylpropan-2-yl) carbonate is sourced from PubChem (CID 70385181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).