3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H38N2O9 — CID 22839219

About 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 22839219) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 22839219
• Molecular Formula: C31H38N2O9
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.26
• IUPAC Name: 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCOCOCCc1ccc(OCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C31H38N2O9/c1-5-15-39-20-40-18-14-23-10-12-26(13-11-23)41-16-7-17-42-31(35)28-22(3)32-21(2)27(30(34)38-4)29(28)24-8-6-9-25(19-24)33(36)37/h6,8-13,19,29,32H,5,7,14-18,20H2,1-4H3/t29-/m0/s1
• InChIKey: USEYWIBMTKYFBX-LJAQVGFWSA-N
• XLogP: 4.96
• TPSA: 135.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 22839219) is 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOCOCCc1ccc(OCCCOC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is USEYWIBMTKYFBX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-5-15-39-20-40-18-14-23-10-12-26(13-11-23)41-16-7-17-42-31(35)28-22(3)32-21(2)27(30(34)38-4)29(28)24-8-6-9-25(19-24)33(36)37/h6,8-13,19,29,32H,5,7,14-18,20H2,1-4H3/t29-/m0/s1.

What are the key properties of 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 582.65 g/mol, XLogP of 4.96, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[3-[4-[2-(propoxymethoxy)ethyl]phenoxy]propyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 22839219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).