5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid

C26H30O5 — CID 89360659

About 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid

5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 89360659) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid
• PubChem CID: 89360659
• Molecular Formula: C26H30O5
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.21
• IUPAC Name: 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid
• SMILES: C=C(C)C(O)COc1ccc(C(CC)(CC)c2ccc3oc(C(=O)O)cc3c2)cc1C
• InChI: InChI=1S/C26H30O5/c1-6-26(7-2,20-9-11-23-18(13-20)14-24(31-23)25(28)29)19-8-10-22(17(5)12-19)30-15-21(27)16(3)4/h8-14,21,27H,3,6-7,15H2,1-2,4-5H3,(H,28,29)
• InChIKey: ULEOCCMOXOSDQJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?

The IUPAC name of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid (CID 89360659) is 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid is C=C(C)C(O)COc1ccc(C(CC)(CC)c2ccc3oc(C(=O)O)cc3c2)cc1C.

What is the InChIKey of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?

The InChIKey is ULEOCCMOXOSDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-6-26(7-2,20-9-11-23-18(13-20)14-24(31-23)25(28)29)19-8-10-22(17(5)12-19)30-15-21(27)16(3)4/h8-14,21,27H,3,6-7,15H2,1-2,4-5H3,(H,28,29).

What are the key properties of 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid?

5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(2-hydroxy-3-methylbut-3-enoxy)-3-methylphenyl]pentan-3-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 89360659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).