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

C29H27FN4O6 — CID 67842690

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

5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67842690) has the molecular formula C29H27FN4O6 and a molecular weight of 546.56 g/mol. Its IUPAC name is 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67842690
• Molecular Formula: C29H27FN4O6
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.19
• IUPAC Name: 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cc3ncc[nH]3)cc2)C1c1cccc([N+](=O)[O-])c1F
• InChI: InChI=1S/C29H27FN4O6/c1-17-24(28(35)39-3)26(21-7-4-8-22(27(21)30)34(37)38)25(18(2)33-17)29(36)40-15-5-6-19-9-11-20(12-10-19)16-23-31-13-14-32-23/h4-14,26,33H,15-16H2,1-3H3,(H,31,32)
• InChIKey: YHWAZHDZNDGKNC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 136.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67842690) is 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cc3ncc[nH]3)cc2)C1c1cccc([N+](=O)[O-])c1F.

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

The InChIKey is YHWAZHDZNDGKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6/c1-17-24(28(35)39-3)26(21-7-4-8-22(27(21)30)34(37)38)25(18(2)33-17)29(36)40-15-5-6-19-9-11-20(12-10-19)16-23-31-13-14-32-23/h4-14,26,33H,15-16H2,1-3H3,(H,31,32).

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

5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 546.56 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[4-(1H-imidazol-2-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67842690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).