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

C26H27BrN2O4 — CID 108618224

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108618224) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
• PubChem CID: 108618224
• Molecular Formula: C26H27BrN2O4
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.12
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one
• SMILES: CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C26H27BrN2O4/c1-4-13-29-23(16-7-10-19(11-8-16)28(5-2)6-3)22(25(31)26(29)32)24(30)21-15-17-14-18(27)9-12-20(17)33-21/h7-12,14-15,23,31H,4-6,13H2,1-3H3
• InChIKey: XXMOUEVFBLAFCB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108618224) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Br)ccc3o2)C1c1ccc(N(CC)CC)cc1.

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

The InChIKey is XXMOUEVFBLAFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-4-13-29-23(16-7-10-19(11-8-16)28(5-2)6-3)22(25(31)26(29)32)24(30)21-15-17-14-18(27)9-12-20(17)33-21/h7-12,14-15,23,31H,4-6,13H2,1-3H3.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 511.42 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-(diethylamino)phenyl]-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108618224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).