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

C24H24F2N2O6 — CID 70385020

IUPAC[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate
SMILESCC1=C(OC(=O)OCCCc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C24H24F2N2O6/c1-15-21(28(30)31)20(18-12-6-7-13-19(18)33-23(25)26)22(16(2)27-15)34-24(29)32-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,20,23,27H,8,11,14H2,1-2H3
InChIKeyRDZDXTRCOSJAHG-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.50
Rot. Bonds9

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

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate (PubChem CID 70385020) has the molecular formula C24H24F2N2O6 and a molecular weight of 474.46 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate
PubChem CID70385020
Molecular FormulaC24H24F2N2O6
Molecular Weight474.46 g/mol
Exact Mass474.16
IUPAC Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate
SMILESCC1=C(OC(=O)OCCCc2ccccc2)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C24H24F2N2O6/c1-15-21(28(30)31)20(18-12-6-7-13-19(18)33-23(25)26)22(16(2)27-15)34-24(29)32-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,20,23,27H,8,11,14H2,1-2H3
InChIKeyRDZDXTRCOSJAHG-UHFFFAOYSA-N
XLogP5.50
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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] 3-phenylpropyl carbonate?
The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate (CID 70385020) is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate.
What is the SMILES notation for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate?
The canonical SMILES for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate is CC1=C(OC(=O)OCCCc2ccccc2)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] 3-phenylpropyl carbonate?
The InChIKey is RDZDXTRCOSJAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O6/c1-15-21(28(30)31)20(18-12-6-7-13-19(18)33-23(25)26)22(16(2)27-15)34-24(29)32-14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-13,20,23,27H,8,11,14H2,1-2H3.
What are the key properties of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate?
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 3-phenylpropyl carbonate has a molecular weight of 474.46 g/mol, XLogP of 5.50, 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] 3-phenylpropyl carbonate is sourced from PubChem (CID 70385020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).