3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C27H29ClN2O6 — CID 108595434

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108595434) has the molecular formula C27H29ClN2O6 and a molecular weight of 512.99 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108595434
• Molecular Formula: C27H29ClN2O6
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C27H29ClN2O6/c1-5-35-19-9-7-16(8-10-19)23-22(25(32)27(33)30(23)12-6-11-29(2)3)24(31)20-14-17-13-18(28)15-21(34-4)26(17)36-20/h7-10,13-15,23,32H,5-6,11-12H2,1-4H3
• InChIKey: JSZZSJZRYLARNB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108595434) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc1.

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

The InChIKey is JSZZSJZRYLARNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6/c1-5-35-19-9-7-16(8-10-19)23-22(25(32)27(33)30(23)12-6-11-29(2)3)24(31)20-14-17-13-18(28)15-21(34-4)26(17)36-20/h7-10,13-15,23,32H,5-6,11-12H2,1-4H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 512.99 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108595434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).