3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

C27H19ClN4O6 — CID 108723848

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (PubChem CID 108723848) has the molecular formula C27H19ClN4O6 and a molecular weight of 530.92 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
• PubChem CID: 108723848
• Molecular Formula: C27H19ClN4O6
• Molecular Weight: 530.92 g/mol
• Exact Mass: 530.10
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
• SMILES: COc1cc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3ccccn3)[nH]c2cc1OC
• InChI: InChI=1S/C27H19ClN4O6/c1-36-19-11-16-17(12-20(19)37-2)31-27(30-16)32-23(15-5-3-4-8-29-15)22(25(34)26(32)35)24(33)21-10-13-9-14(28)6-7-18(13)38-21/h3-12,23,34H,1-2H3,(H,30,31)
• InChIKey: ZHZUNCXSAGQLDG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 130.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.92
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one (CID 108723848) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is COc1cc2nc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3ccccn3)[nH]c2cc1OC.

What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

The InChIKey is ZHZUNCXSAGQLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O6/c1-36-19-11-16-17(12-20(19)37-2)31-27(30-16)32-23(15-5-3-4-8-29-15)22(25(34)26(32)35)24(33)21-10-13-9-14(28)6-7-18(13)38-21/h3-12,23,34H,1-2H3,(H,30,31).

What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one?

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one has a molecular weight of 530.92 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108723848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).