4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole

C27H27NO4 — CID 10836339

About 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole

4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 10836339) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole
• PubChem CID: 10836339
• Molecular Formula: C27H27NO4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.19
• IUPAC Name: 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole
• SMILES: C=CCOC(Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)OCC=C
• InChI: InChI=1S/C27H27NO4/c1-4-13-29-26(30-14-5-2)16-20-11-12-25-22(15-20)17-23(32-25)18-24-19(3)31-27(28-24)21-9-7-6-8-10-21/h4-12,15,17,26H,1-2,13-14,16,18H2,3H3
• InChIKey: SUQNDVKFXFPLTF-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 57.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The IUPAC name of 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole (CID 10836339) is 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole.

What is the SMILES notation for 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The canonical SMILES for 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole is C=CCOC(Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)OCC=C.

What is the InChIKey of 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole?

The InChIKey is SUQNDVKFXFPLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-4-13-29-26(30-14-5-2)16-20-11-12-25-22(15-20)17-23(32-25)18-24-19(3)31-27(28-24)21-9-7-6-8-10-21/h4-12,15,17,26H,1-2,13-14,16,18H2,3H3.

What are the key properties of 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole?

4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 429.52 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 10836339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).