diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C26H33BrN2O6 — CID 54122194

About diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54122194) has the molecular formula C26H33BrN2O6 and a molecular weight of 549.46 g/mol. Its IUPAC name is diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54122194
• Molecular Formula: C26H33BrN2O6
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.15
• IUPAC Name: diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C(Br)=Cc1ccccc1C1C(C(=O)OCC)=C(CN(C)C)N=C(C)C1C(=O)OCC
• InChI: InChI=1S/C26H33BrN2O6/c1-7-33-24(30)19(27)14-17-12-10-11-13-18(17)22-21(25(31)34-8-2)16(4)28-20(15-29(5)6)23(22)26(32)35-9-3/h10-14,21-22H,7-9,15H2,1-6H3
• InChIKey: NOMJKEKTLZZQJY-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 94.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54122194) is diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C(Br)=Cc1ccccc1C1C(C(=O)OCC)=C(CN(C)C)N=C(C)C1C(=O)OCC.

What is the InChIKey of diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is NOMJKEKTLZZQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN2O6/c1-7-33-24(30)19(27)14-17-12-10-11-13-18(17)22-21(25(31)34-8-2)16(4)28-20(15-29(5)6)23(22)26(32)35-9-3/h10-14,21-22H,7-9,15H2,1-6H3.

What are the key properties of diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 549.46 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54122194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).