[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate

C28H38N2O6 — CID 70472459

IUPAC[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
SMILESCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)C1c1ccccc1C#N
InChIInChI=1S/C28H38N2O6/c1-5-7-8-9-10-11-12-15-18-34-28(32)36-26-21(4)30-20(3)25(35-27(31)33-6-2)24(26)23-17-14-13-16-22(23)19-29/h13-14,16-17,24,30H,5-12,15,18H2,1-4H3
InChIKeyONYIKJOOVSJECA-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.18
Rot. Bonds13

About [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate

[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate (PubChem CID 70472459) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
PubChem CID70472459
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
SMILESCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)C1c1ccccc1C#N
InChIInChI=1S/C28H38N2O6/c1-5-7-8-9-10-11-12-15-18-34-28(32)36-26-21(4)30-20(3)25(35-27(31)33-6-2)24(26)23-17-14-13-16-22(23)19-29/h13-14,16-17,24,30H,5-12,15,18H2,1-4H3
InChIKeyONYIKJOOVSJECA-UHFFFAOYSA-N
XLogP7.18
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70474320
[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70616291
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate
CID 70397431
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate
CID 70384268
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate
CID 70384112
hexyl (2-phenylphenyl) carbonate
CID 67180373
ethyl tetradecyl carbonate
CID 6421505
ethyl heptadecyl carbonate
CID 6421524
5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70380485
(5-carboxyoxy-2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridin-3-yl) ethyl carbonate
CID 70570530
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
The IUPAC name of [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate (CID 70472459) is [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate.
What is the SMILES notation for [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
The canonical SMILES for [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate is CCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)C1c1ccccc1C#N.
What is the InChIKey of [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
The InChIKey is ONYIKJOOVSJECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-5-7-8-9-10-11-12-15-18-34-28(32)36-26-21(4)30-20(3)25(35-27(31)33-6-2)24(26)23-17-14-13-16-22(23)19-29/h13-14,16-17,24,30H,5-12,15,18H2,1-4H3.
What are the key properties of [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate has a molecular weight of 498.62 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate is sourced from PubChem (CID 70472459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).