3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one

C29H26N2O5 — CID 108681462

About 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108681462) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108681462
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C29H26N2O5/c1-3-30(4-2)20-12-14-21(15-13-20)31-26(19-9-7-10-22(32)16-19)25(28(34)29(31)35)27(33)24-17-18-8-5-6-11-23(18)36-24/h5-17,26,32,34H,3-4H2,1-2H3
• InChIKey: BRRNAPIEWQPPKJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (CID 108681462) is 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(O)c2)cc1.

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

The InChIKey is BRRNAPIEWQPPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-3-30(4-2)20-12-14-21(15-13-20)31-26(19-9-7-10-22(32)16-19)25(28(34)29(31)35)27(33)24-17-18-8-5-6-11-23(18)36-24/h5-17,26,32,34H,3-4H2,1-2H3.

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

3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 482.54 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108681462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).