5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H38N2O10S — CID 88740091

IUPAC5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOS(=O)(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H38N2O10S/c1-21-13-15-24(16-14-21)44(38,39)43-18-10-6-5-9-17-41-30(34)27-22(2)32-23(3)28(31(35)42-20-19-40-4)29(27)25-11-7-8-12-26(25)33(36)37/h7-8,11-16,29,32H,5-6,9-10,17-20H2,1-4H3
InChIKeyXNKZEWAHAXJMSZ-UHFFFAOYSA-N
MW630.72 g/mol
LogP4.84
Rot. Bonds16

About 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88740091) has the molecular formula C31H38N2O10S and a molecular weight of 630.72 g/mol. Its IUPAC name is 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88740091
Molecular FormulaC31H38N2O10S
Molecular Weight630.72 g/mol
Exact Mass630.22
IUPAC Name5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOS(=O)(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C31H38N2O10S/c1-21-13-15-24(16-14-21)44(38,39)43-18-10-6-5-9-17-41-30(34)27-22(2)32-23(3)28(31(35)42-20-19-40-4)29(27)25-11-7-8-12-26(25)33(36)37/h7-8,11-16,29,32H,5-6,9-10,17-20H2,1-4H3
InChIKeyXNKZEWAHAXJMSZ-UHFFFAOYSA-N
XLogP4.84
TPSA160.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 88740091) is 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOS(=O)(=O)c2ccc(C)cc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XNKZEWAHAXJMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O10S/c1-21-13-15-24(16-14-21)44(38,39)43-18-10-6-5-9-17-41-30(34)27-22(2)32-23(3)28(31(35)42-20-19-40-4)29(27)25-11-7-8-12-26(25)33(36)37/h7-8,11-16,29,32H,5-6,9-10,17-20H2,1-4H3.
What are the key properties of 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 630.72 g/mol, XLogP of 4.84, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methoxyethyl) 3-O-[6-(4-methylphenyl)sulfonyloxyhexyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88740091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).