3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H32N2O9 — CID 70434766

About 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70434766) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70434766
• Molecular Formula: C28H32N2O9
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• IUPAC Name: 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OCCO)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H32N2O9/c1-18-24(27(32)38-13-11-20-7-9-23(10-8-20)37-14-12-31)26(21-5-4-6-22(17-21)30(34)35)25(19(2)29-18)28(33)39-16-15-36-3/h4-10,17,26,29,31H,11-16H2,1-3H3
• InChIKey: AZRSQNFWMWXHPL-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 146.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
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-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70434766) is 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OCCO)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is AZRSQNFWMWXHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-18-24(27(32)38-13-11-20-7-9-23(10-8-20)37-14-12-31)26(21-5-4-6-22(17-21)30(34)35)25(19(2)29-18)28(33)39-16-15-36-3/h4-10,17,26,29,31H,11-16H2,1-3H3.

What are the key properties of 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 540.57 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[4-(2-hydroxyethoxy)phenyl]ethyl] 5-O-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70434766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).