5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C46H58N4O12 — CID 13121206

IUPAC5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C46H58N4O12/c1-7-59-43(51)37-29(3)47-31(5)39(41(37)33-21-19-23-35(27-33)49(55)56)45(53)61-25-17-15-13-11-9-10-12-14-16-18-26-62-46(54)40-32(6)48-30(4)38(44(52)60-8-2)42(40)34-22-20-24-36(28-34)50(57)58/h19-24,27-28,41-42,47-48H,7-18,25-26H2,1-6H3
InChIKeyDXCHRRWMUMFUHP-UHFFFAOYSA-N
MW858.99 g/mol
LogP8.79
Rot. Bonds23

About 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13121206) has the molecular formula C46H58N4O12 and a molecular weight of 858.99 g/mol. Its IUPAC name is 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID13121206
Molecular FormulaC46H58N4O12
Molecular Weight858.99 g/mol
Exact Mass858.41
IUPAC Name5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C46H58N4O12/c1-7-59-43(51)37-29(3)47-31(5)39(41(37)33-21-19-23-35(27-33)49(55)56)45(53)61-25-17-15-13-11-9-10-12-14-16-18-26-62-46(54)40-32(6)48-30(4)38(44(52)60-8-2)42(40)34-22-20-24-36(28-34)50(57)58/h19-24,27-28,41-42,47-48H,7-18,25-26H2,1-6H3
InChIKeyDXCHRRWMUMFUHP-UHFFFAOYSA-N
XLogP8.79
TPSA215.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.99
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 13121206) is 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DXCHRRWMUMFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O12/c1-7-59-43(51)37-29(3)47-31(5)39(41(37)33-21-19-23-35(27-33)49(55)56)45(53)61-25-17-15-13-11-9-10-12-14-16-18-26-62-46(54)40-32(6)48-30(4)38(44(52)60-8-2)42(40)34-22-20-24-36(28-34)50(57)58/h19-24,27-28,41-42,47-48H,7-18,25-26H2,1-6H3.
What are the key properties of 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 858.99 g/mol, XLogP of 8.79, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13121206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).