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

C28H25N3O5 — CID 108581586

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

2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108581586) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108581586
• Molecular Formula: C28H25N3O5
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)C3c3ccc(N(C)C)cc3)oc12
• InChI: InChI=1S/C28H25N3O5/c1-30(2)20-9-7-18(8-10-20)24-23(26(33)28(34)31(24)16-17-11-13-29-14-12-17)25(32)22-15-19-5-4-6-21(35-3)27(19)36-22/h4-15,24,33H,16H2,1-3H3
• InChIKey: RNANHHJXATVFFL-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	4.68
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 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108581586) is 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)C3c3ccc(N(C)C)cc3)oc12.

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

The InChIKey is RNANHHJXATVFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-30(2)20-9-7-18(8-10-20)24-23(26(33)28(34)31(24)16-17-11-13-29-14-12-17)25(32)22-15-19-5-4-6-21(35-3)27(19)36-22/h4-15,24,33H,16H2,1-3H3.

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

2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 483.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108581586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).