3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C30H32N4O7 — CID 54289478

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

3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54289478) has the molecular formula C30H32N4O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54289478
• Molecular Formula: C30H32N4O7
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOCc2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H32N4O7/c1-4-40-29(35)26-20(2)32-21(3)27(28(26)24-6-5-7-25(16-24)34(37)38)30(36)41-15-14-39-18-23-10-8-22(9-11-23)17-33-13-12-31-19-33/h5-13,16,19,26,28H,4,14-15,17-18H2,1-3H3
• InChIKey: RWMJVURLDYQWOO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.61
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-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54289478) is 3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCOCc2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is RWMJVURLDYQWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O7/c1-4-40-29(35)26-20(2)32-21(3)27(28(26)24-6-5-7-25(16-24)34(37)38)30(36)41-15-14-39-18-23-10-8-22(9-11-23)17-33-13-12-31-19-33/h5-13,16,19,26,28H,4,14-15,17-18H2,1-3H3.

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

3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 560.61 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-[2-[[4-(imidazol-1-ylmethyl)phenyl]methoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54289478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).