[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate

C27H38N2O8 — CID 70537843

IUPAC[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H38N2O8/c1-5-6-7-8-9-10-11-12-15-18-35-27(31)37-25-20(3)28-19(2)24(36-26(30)34-4)23(25)21-16-13-14-17-22(21)29(32)33/h13-14,16-17,23,28H,5-12,15,18H2,1-4H3
InChIKeyJHQGOFOGBWNROK-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.21
Rot. Bonds14

About [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate

[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70537843) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70537843
Molecular FormulaC27H38N2O8
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H38N2O8/c1-5-6-7-8-9-10-11-12-15-18-35-27(31)37-25-20(3)28-19(2)24(36-26(30)34-4)23(25)21-16-13-14-17-22(21)29(32)33/h13-14,16-17,23,28H,5-12,15,18H2,1-4H3
InChIKeyJHQGOFOGBWNROK-UHFFFAOYSA-N
XLogP7.21
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70517266
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70530262
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676007
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate
CID 70384268
[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70472459
decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate
CID 70397431
cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70616152
[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70474320
octyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-ynylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676016
hexyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(prop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14676010
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate
CID 70384112

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70537843) is [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate is CCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is JHQGOFOGBWNROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O8/c1-5-6-7-8-9-10-11-12-15-18-35-27(31)37-25-20(3)28-19(2)24(36-26(30)34-4)23(25)21-16-13-14-17-22(21)29(32)33/h13-14,16-17,23,28H,5-12,15,18H2,1-4H3.
What are the key properties of [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate?
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 518.61 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70537843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).