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

C21H26F2N2O7 — CID 70384112

IUPAC[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate
SMILESCC1=C(OC(=O)OCCCCCCO)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C21H26F2N2O7/c1-13-18(25(28)29)17(15-9-5-6-10-16(15)31-20(22)23)19(14(2)24-13)32-21(27)30-12-8-4-3-7-11-26/h5-6,9-10,17,20,24,26H,3-4,7-8,11-12H2,1-2H3
InChIKeyLSVGPPRAUOKWGS-UHFFFAOYSA-N
MW456.44 g/mol
LogP4.42
Rot. Bonds11

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

[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate (PubChem CID 70384112) has the molecular formula C21H26F2N2O7 and a molecular weight of 456.44 g/mol. Its IUPAC name is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate.

Molecular Properties

Compound Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate
PubChem CID70384112
Molecular FormulaC21H26F2N2O7
Molecular Weight456.44 g/mol
Exact Mass456.17
IUPAC Name[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate
SMILESCC1=C(OC(=O)OCCCCCCO)C(c2ccccc2OC(F)F)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C21H26F2N2O7/c1-13-18(25(28)29)17(15-9-5-6-10-16(15)31-20(22)23)19(14(2)24-13)32-21(27)30-12-8-4-3-7-11-26/h5-6,9-10,17,20,24,26H,3-4,7-8,11-12H2,1-2H3
InChIKeyLSVGPPRAUOKWGS-UHFFFAOYSA-N
XLogP4.42
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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] 6-hydroxyhexyl carbonate?
The IUPAC name of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate (CID 70384112) is [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate.
What is the SMILES notation for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate?
The canonical SMILES for [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate is CC1=C(OC(=O)OCCCCCCO)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] 6-hydroxyhexyl carbonate?
The InChIKey is LSVGPPRAUOKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O7/c1-13-18(25(28)29)17(15-9-5-6-10-16(15)31-20(22)23)19(14(2)24-13)32-21(27)30-12-8-4-3-7-11-26/h5-6,9-10,17,20,24,26H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of [4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate?
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate has a molecular weight of 456.44 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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] 6-hydroxyhexyl carbonate is sourced from PubChem (CID 70384112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).