4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid

C30H19N3O4 — CID 4014069

About 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid

4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid (PubChem CID 4014069) has the molecular formula C30H19N3O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid.

Molecular Properties

• Compound Name: 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid
• PubChem CID: 4014069
• Molecular Formula: C30H19N3O4
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.14
• IUPAC Name: 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid
• SMILES: O=C(O)C(=O)C(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc2ccccc2n1
• InChI: InChI=1S/C30H19N3O4/c34-29(30(35)36)23(25-15-14-19-8-4-6-12-24(19)31-25)16-21-18-33(22-10-2-1-3-11-22)32-28(21)27-17-20-9-5-7-13-26(20)37-27/h1-18H,(H,35,36)
• InChIKey: IUUDVWLVSMJOAG-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid?

The IUPAC name of 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid (CID 4014069) is 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid.

What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid?

The canonical SMILES for 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid is O=C(O)C(=O)C(=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc2ccccc2n1.

What is the InChIKey of 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid?

The InChIKey is IUUDVWLVSMJOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O4/c34-29(30(35)36)23(25-15-14-19-8-4-6-12-24(19)31-25)16-21-18-33(22-10-2-1-3-11-22)32-28(21)27-17-20-9-5-7-13-26(20)37-27/h1-18H,(H,35,36).

What are the key properties of 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid?

4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid is sourced from PubChem (CID 4014069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).