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

C31H36N2O9 — CID 70427261

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

3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70427261) has the molecular formula C31H36N2O9 and a molecular weight of 580.63 g/mol. Its IUPAC name is 3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70427261
• Molecular Formula: C31H36N2O9
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.24
• IUPAC Name: 3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(CCOC3CCCCO3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H36N2O9/c1-20-27(30(34)38-3)29(23-7-6-8-24(19-23)33(36)37)28(21(2)32-20)31(35)42-18-17-39-25-12-10-22(11-13-25)14-16-41-26-9-4-5-15-40-26/h6-8,10-13,19,26,29,32H,4-5,9,14-18H2,1-3H3/t26?,29-/m0/s1
• InChIKey: SJXAKLRKQPQDJB-BTMGADRYSA-N
• XLogP: 4.71
• TPSA: 135.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	4.71
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': '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-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70427261) is 3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(CCOC3CCCCO3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is SJXAKLRKQPQDJB-BTMGADRYSA-N. The full InChI is InChI=1S/C31H36N2O9/c1-20-27(30(34)38-3)29(23-7-6-8-24(19-23)33(36)37)28(21(2)32-20)31(35)42-18-17-39-25-12-10-22(11-13-25)14-16-41-26-9-4-5-15-40-26/h6-8,10-13,19,26,29,32H,4-5,9,14-18H2,1-3H3/t26?,29-/m0/s1.

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

3-O-methyl 5-O-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 580.63 g/mol, XLogP of 4.71, 12 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-[2-[4-[2-(oxan-2-yloxy)ethyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70427261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).