[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate

C38H46O5 — CID 154693687

About [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate

[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate (PubChem CID 154693687) has the molecular formula C38H46O5 and a molecular weight of 582.78 g/mol. Its IUPAC name is [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate.

Molecular Properties

• Compound Name: [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate
• PubChem CID: 154693687
• Molecular Formula: C38H46O5
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.33
• IUPAC Name: [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate
• SMILES: Cc1ccc(C#Cc2ccc3oc(C(C)(C)CC(=O)OCC4C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)cc3c2)cc1
• InChI: InChI=1S/C38H46O5/c1-25(2)18-30(19-26(3)4)14-16-31-21-33(42-37(31)40)24-41-36(39)23-38(6,7)35-22-32-20-29(15-17-34(32)43-35)13-12-28-10-8-27(5)9-11-28/h8-11,15-17,20,22,25-26,30,33H,14,18-19,21,23-24H2,1-7H3/b31-16+
• InChIKey: CBPOZZXMZNJERD-WCMJOSRZSA-N
• XLogP: 8.69
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate?

The IUPAC name of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate (CID 154693687) is [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate.

What is the SMILES notation for [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate?

The canonical SMILES for [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate is Cc1ccc(C#Cc2ccc3oc(C(C)(C)CC(=O)OCC4C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O4)cc3c2)cc1.

What is the InChIKey of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate?

The InChIKey is CBPOZZXMZNJERD-WCMJOSRZSA-N. The full InChI is InChI=1S/C38H46O5/c1-25(2)18-30(19-26(3)4)14-16-31-21-33(42-37(31)40)24-41-36(39)23-38(6,7)35-22-32-20-29(15-17-34(32)43-35)13-12-28-10-8-27(5)9-11-28/h8-11,15-17,20,22,25-26,30,33H,14,18-19,21,23-24H2,1-7H3/b31-16+.

What are the key properties of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate?

[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate has a molecular weight of 582.78 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methyl-3-[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]butanoate is sourced from PubChem (CID 154693687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).