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

C18H19ClN2O8 — CID 70517266

IUPAC[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCCl)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O8/c1-10-15(28-17(22)26-3)14(12-6-4-5-7-13(12)21(24)25)16(11(2)20-10)29-18(23)27-9-8-19/h4-7,14,20H,8-9H2,1-3H3
InChIKeyXNGUDTKFUHVDTM-UHFFFAOYSA-N
MW426.81 g/mol
LogP3.92
Rot. Bonds6

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

[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70517266) has the molecular formula C18H19ClN2O8 and a molecular weight of 426.81 g/mol. Its IUPAC name is [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70517266
Molecular FormulaC18H19ClN2O8
Molecular Weight426.81 g/mol
Exact Mass426.08
IUPAC Name[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCCl)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O8/c1-10-15(28-17(22)26-3)14(12-6-4-5-7-13(12)21(24)25)16(11(2)20-10)29-18(23)27-9-8-19/h4-7,14,20H,8-9H2,1-3H3
InChIKeyXNGUDTKFUHVDTM-UHFFFAOYSA-N
XLogP3.92
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[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
cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70616152
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
methyl [2-methyl-4-(2-nitrophenyl)-5-oxospiro[4,8-dihydro-1H-pyrano[4,3-b]pyridine-7,1'-cyclohexane]-3-yl] carbonate
CID 67907025
[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70616291
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
[3,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridazin-5-yl] propan-2-yl carbonate
CID 70567380
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate
CID 70384268
[2-methyl-4-(2-nitrophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridin-3-yl] propan-2-yl carbonate
CID 70516638

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70517266) is [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCCl)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is XNGUDTKFUHVDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O8/c1-10-15(28-17(22)26-3)14(12-6-4-5-7-13(12)21(24)25)16(11(2)20-10)29-18(23)27-9-8-19/h4-7,14,20H,8-9H2,1-3H3.
What are the key properties of [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 426.81 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70517266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).