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

C30H30N4O6 — CID 67842653

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

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67842653) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67842653
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C(C)c2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H30N4O6/c1-19(23-10-8-22(9-11-23)17-33-14-13-31-18-33)12-15-40-30(36)27-21(3)32-20(2)26(29(35)39-4)28(27)24-6-5-7-25(16-24)34(37)38/h5-14,16,18,28,32H,15,17H2,1-4H3
• InChIKey: XLPYMZWSKLXHAU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67842653) is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C(C)c2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is XLPYMZWSKLXHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-19(23-10-8-22(9-11-23)17-33-14-13-31-18-33)12-15-40-30(36)27-21(3)32-20(2)26(29(35)39-4)28(27)24-6-5-7-25(16-24)34(37)38/h5-14,16,18,28,32H,15,17H2,1-4H3.

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

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 542.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]but-2-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67842653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).