3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C34H42N2O8S — CID 54194411

About 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54194411) has the molecular formula C34H42N2O8S and a molecular weight of 638.78 g/mol. Its IUPAC name is 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54194411
• Molecular Formula: C34H42N2O8S
• Molecular Weight: 638.78 g/mol
• Exact Mass: 638.27
• IUPAC Name: 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)OCCCCSc2ccc(CCCOC3CCCCO3)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H42N2O8S/c1-23-30(33(37)41-3)32(26-11-8-12-27(22-26)36(39)40)31(24(2)35-23)34(38)44-19-6-7-21-45-28-16-14-25(15-17-28)10-9-20-43-29-13-4-5-18-42-29/h8,11-12,14-17,22,29-30,32H,4-7,9-10,13,18-21H2,1-3H3
• InChIKey: PKUFNUDYECPFOW-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 126.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.78
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54194411) is 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCCCSc2ccc(CCCOC3CCCCO3)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is PKUFNUDYECPFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O8S/c1-23-30(33(37)41-3)32(26-11-8-12-27(22-26)36(39)40)31(24(2)35-23)34(38)44-19-6-7-21-45-28-16-14-25(15-17-28)10-9-20-43-29-13-4-5-18-42-29/h8,11-12,14-17,22,29-30,32H,4-7,9-10,13,18-21H2,1-3H3.

What are the key properties of 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 638.78 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanylbutyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54194411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).