1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C28H38N2O6 — CID 3402563

About 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 3402563) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 3402563
• Molecular Formula: C28H38N2O6
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.27
• IUPAC Name: 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)ccc1OCCC(C)C
• InChI: InChI=1S/C28H38N2O6/c1-6-29(7-2)14-15-30-25(24(27(32)28(30)33)26(31)22-10-9-16-35-22)20-11-12-21(23(18-20)34-8-3)36-17-13-19(4)5/h9-12,16,18-19,25,32H,6-8,13-15,17H2,1-5H3
• InChIKey: OJRHRMJWQMWXHH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 3402563) is 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)ccc1OCCC(C)C.

What is the InChIKey of 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is OJRHRMJWQMWXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-6-29(7-2)14-15-30-25(24(27(32)28(30)33)26(31)22-10-9-16-35-22)20-11-12-21(23(18-20)34-8-3)36-17-13-19(4)5/h9-12,16,18-19,25,32H,6-8,13-15,17H2,1-5H3.

What are the key properties of 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?

1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 498.62 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 3402563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).