[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate

C19H19F3N2O9 — CID 70471553

IUPAC[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCO[N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O9/c1-10-15(32-17(25)29-3)14(12-6-4-5-7-13(12)19(20,21)22)16(11(2)23-10)33-18(26)30-8-9-31-24(27)28/h4-7,14,23H,8-9H2,1-3H3
InChIKeyLRJVGRDOBQRARB-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.00
Rot. Bonds7

About [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate

[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70471553) has the molecular formula C19H19F3N2O9 and a molecular weight of 476.36 g/mol. Its IUPAC name is [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70471553
Molecular FormulaC19H19F3N2O9
Molecular Weight476.36 g/mol
Exact Mass476.10
IUPAC Name[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCO[N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N2O9/c1-10-15(32-17(25)29-3)14(12-6-4-5-7-13(12)19(20,21)22)16(11(2)23-10)33-18(26)30-8-9-31-24(27)28/h4-7,14,23H,8-9H2,1-3H3
InChIKeyLRJVGRDOBQRARB-UHFFFAOYSA-N
XLogP4.00
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-carboxyoxy-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 23182937
2-[[2,6-dimethyl-5-propan-2-yloxycarbonyloxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]oxycarbonyloxy]ethyl benzoate
CID 70598897
[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70517266
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70530262
[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70616291
decyl [2,6-dimethyl-5-nitro-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridin-3-yl] carbonate
CID 70397431
[(2S)-2-methoxy-2-phenylethyl] 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 22839340
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate
CID 70383689
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
methyl 2,6-diethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 70041086

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70471553) is [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCO[N+](=O)[O-])C1c1ccccc1C(F)(F)F.
What is the InChIKey of [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is LRJVGRDOBQRARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O9/c1-10-15(32-17(25)29-3)14(12-6-4-5-7-13(12)19(20,21)22)16(11(2)23-10)33-18(26)30-8-9-31-24(27)28/h4-7,14,23H,8-9H2,1-3H3.
What are the key properties of [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate?
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 476.36 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70471553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).