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

C26H26Cl2N2O5 — CID 108600645

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108600645) has the molecular formula C26H26Cl2N2O5 and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108600645
• Molecular Formula: C26H26Cl2N2O5
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.12
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H26Cl2N2O5/c1-4-29(5-2)10-11-30-22(15-6-8-17(27)9-7-15)21(24(32)26(30)33)23(31)19-13-16-12-18(28)14-20(34-3)25(16)35-19/h6-9,12-14,22,32H,4-5,10-11H2,1-3H3
• InChIKey: FHSUUOLRXCHROB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one (CID 108600645) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)cc(OC)c3o2)C1c1ccc(Cl)cc1.

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

The InChIKey is FHSUUOLRXCHROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5/c1-4-29(5-2)10-11-30-22(15-6-8-17(27)9-7-15)21(24(32)26(30)33)23(31)19-13-16-12-18(28)14-20(34-3)25(16)35-19/h6-9,12-14,22,32H,4-5,10-11H2,1-3H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 517.41 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108600645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).