1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea

C24H23N3O4 — CID 173333748

About 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea

1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea (PubChem CID 173333748) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea
• PubChem CID: 173333748
• Molecular Formula: C24H23N3O4
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea
• SMILES: CC(=C(Cc1nc(-c2ccccc2)oc1C)CN(O)C(N)=O)c1ccc2occc2c1
• InChI: InChI=1S/C24H23N3O4/c1-15(18-8-9-22-19(12-18)10-11-30-22)20(14-27(29)24(25)28)13-21-16(2)31-23(26-21)17-6-4-3-5-7-17/h3-12,29H,13-14H2,1-2H3,(H2,25,28)
• InChIKey: DSCBBBQGEZZCSG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 105.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea?

The IUPAC name of 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea (CID 173333748) is 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea.

What is the SMILES notation for 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea?

The canonical SMILES for 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea is CC(=C(Cc1nc(-c2ccccc2)oc1C)CN(O)C(N)=O)c1ccc2occc2c1.

What is the InChIKey of 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea?

The InChIKey is DSCBBBQGEZZCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15(18-8-9-22-19(12-18)10-11-30-22)20(14-27(29)24(25)28)13-21-16(2)31-23(26-21)17-6-4-3-5-7-17/h3-12,29H,13-14H2,1-2H3,(H2,25,28).

What are the key properties of 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea?

1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea has a molecular weight of 417.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-benzofuran-5-yl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]but-2-enyl]-1-hydroxyurea is sourced from PubChem (CID 173333748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).