3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one

C26H26ClN3O8 — CID 108696030

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 108696030) has the molecular formula C26H26ClN3O8 and a molecular weight of 543.96 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 108696030
• Molecular Formula: C26H26ClN3O8
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.14
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H26ClN3O8/c1-4-28(5-2)8-9-29-22(14-6-7-18(31)17(11-14)30(35)36)21(24(33)26(29)34)23(32)19-12-15-10-16(27)13-20(37-3)25(15)38-19/h6-7,10-13,22,31,33H,4-5,8-9H2,1-3H3
• InChIKey: CSSMOOTXRLHCPJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 146.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one (CID 108696030) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(O)c([N+](=O)[O-])c1.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?

The InChIKey is CSSMOOTXRLHCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O8/c1-4-28(5-2)8-9-29-22(14-6-7-18(31)17(11-14)30(35)36)21(24(33)26(29)34)23(32)19-12-15-10-16(27)13-20(37-3)25(15)38-19/h6-7,10-13,22,31,33H,4-5,8-9H2,1-3H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 543.96 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108696030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).