1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C34H44N2O7 — CID 4730177

About 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4730177) has the molecular formula C34H44N2O7 and a molecular weight of 592.73 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4730177
• Molecular Formula: C34H44N2O7
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.31
• IUPAC Name: 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(CC)CC)ccc1OCCC(C)C
• InChI: InChI=1S/C34H44N2O7/c1-7-35(8-2)17-11-18-36-30(23-14-15-25(27(20-23)41-9-3)42-19-16-22(4)5)29(32(38)34(36)39)31(37)28-21-24-12-10-13-26(40-6)33(24)43-28/h10,12-15,20-22,30,38H,7-9,11,16-19H2,1-6H3
• InChIKey: ANBZBRAIBNCENB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 101.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4730177) is 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(CC)CC)ccc1OCCC(C)C.

What is the InChIKey of 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is ANBZBRAIBNCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O7/c1-7-35(8-2)17-11-18-36-30(23-14-15-25(27(20-23)41-9-3)42-19-16-22(4)5)29(32(38)34(36)39)31(37)28-21-24-12-10-13-26(40-6)33(24)43-28/h10,12-15,20-22,30,38H,7-9,11,16-19H2,1-6H3.

What are the key properties of 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 592.73 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4730177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).