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

C28H24ClN3O5 — CID 108581507

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108581507) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108581507
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)C3c3ccc(N(C)C)cc3)oc12
• InChI: InChI=1S/C28H24ClN3O5/c1-31(2)20-8-6-17(7-9-20)24-23(26(34)28(35)32(24)15-16-5-4-10-30-14-16)25(33)21-12-18-11-19(29)13-22(36-3)27(18)37-21/h4-14,24,34H,15H2,1-3H3
• InChIKey: KBHOPMGWARBWEF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108581507) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)C3c3ccc(N(C)C)cc3)oc12.

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

The InChIKey is KBHOPMGWARBWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-31(2)20-8-6-17(7-9-20)24-23(26(34)28(35)32(24)15-16-5-4-10-30-14-16)25(33)21-12-18-11-19(29)13-22(36-3)27(18)37-21/h4-14,24,34H,15H2,1-3H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 517.97 g/mol, XLogP of 5.33, 7 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)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108581507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).