ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate

C33H38N2O6 — CID 4619626

About ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate

ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 4619626) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 4619626
• Molecular Formula: C33H38N2O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.27
• IUPAC Name: ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
• SMILES: CCCCCCNC(=O)c1ccc(CN2C(=O)CC(c3cccc(Oc4ccccc4)c3)C(C(=O)OCC)=C2C)o1
• InChI: InChI=1S/C33H38N2O6/c1-4-6-7-11-19-34-32(37)29-18-17-27(41-29)22-35-23(3)31(33(38)39-5-2)28(21-30(35)36)24-13-12-16-26(20-24)40-25-14-9-8-10-15-25/h8-10,12-18,20,28H,4-7,11,19,21-22H2,1-3H3,(H,34,37)
• InChIKey: WRMBOLXRDLOXLV-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate (CID 4619626) is ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate is CCCCCCNC(=O)c1ccc(CN2C(=O)CC(c3cccc(Oc4ccccc4)c3)C(C(=O)OCC)=C2C)o1.

What is the InChIKey of ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

The InChIKey is WRMBOLXRDLOXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-4-6-7-11-19-34-32(37)29-18-17-27(41-29)22-35-23(3)31(33(38)39-5-2)28(21-30(35)36)24-13-12-16-26(20-24)40-25-14-9-8-10-15-25/h8-10,12-18,20,28H,4-7,11,19,21-22H2,1-3H3,(H,34,37).

What are the key properties of ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[5-(hexylcarbamoyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4619626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).