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

C31H38N2O9 — CID 70427849

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

3-O-methyl 5-O-[2-[4-[2-(propoxymethoxy)propyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70427849) has the molecular formula C31H38N2O9 and a molecular weight of 582.65 g/mol. Its IUPAC name is 3-O-methyl 5-O-[2-[4-[2-(propoxymethoxy)propyl]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-(propoxymethoxy)propyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70427849
• Molecular Formula: C31H38N2O9
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.26
• IUPAC Name: 3-O-methyl 5-O-[2-[4-[2-(propoxymethoxy)propyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCOCOC(C)Cc1ccc(OCCOC(=O)C2=C(C)NC(C)=C(C(=O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C31H38N2O9/c1-6-14-39-19-42-20(2)17-23-10-12-26(13-11-23)40-15-16-41-31(35)28-22(4)32-21(3)27(30(34)38-5)29(28)24-8-7-9-25(18-24)33(36)37/h7-13,18,20,29,32H,6,14-17,19H2,1-5H3/t20?,29-/m0/s1
• InChIKey: PHSAOLYFIRERAP-PRTIIRGTSA-N
• XLogP: 4.96
• TPSA: 135.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• 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-[2-[4-[2-(propoxymethoxy)propyl]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-(propoxymethoxy)propyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70427849) is 3-O-methyl 5-O-[2-[4-[2-(propoxymethoxy)propyl]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-(propoxymethoxy)propyl]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-(propoxymethoxy)propyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOCOC(C)Cc1ccc(OCCOC(=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-[2-[4-[2-(propoxymethoxy)propyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is PHSAOLYFIRERAP-PRTIIRGTSA-N. The full InChI is InChI=1S/C31H38N2O9/c1-6-14-39-19-42-20(2)17-23-10-12-26(13-11-23)40-15-16-41-31(35)28-22(4)32-21(3)27(30(34)38-5)29(28)24-8-7-9-25(18-24)33(36)37/h7-13,18,20,29,32H,6,14-17,19H2,1-5H3/t20?,29-/m0/s1.

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

3-O-methyl 5-O-[2-[4-[2-(propoxymethoxy)propyl]phenoxy]ethyl] (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, 15 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-(propoxymethoxy)propyl]phenoxy]ethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70427849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).