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

C38H46O5 — CID 154693862

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

[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate (PubChem CID 154693862) 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 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate.

Molecular Properties

• Compound Name: [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
• PubChem CID: 154693862
• 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 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate
• SMILES: CCC(Cc1cc2cc(C#Cc3ccc(C)cc3)ccc2o1)C(=O)OCC1C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
• InChI: InChI=1S/C38H46O5/c1-7-31(21-34-23-33-20-29(15-17-36(33)42-34)13-12-28-10-8-27(6)9-11-28)37(39)41-24-35-22-32(38(40)43-35)16-14-30(18-25(2)3)19-26(4)5/h8-11,15-17,20,23,25-26,30-31,35H,7,14,18-19,21-22,24H2,1-6H3/b32-16+
• InChIKey: SWAXPBHVCNRXBJ-KPGMTVGESA-N
• XLogP: 8.59
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	8.59
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 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate?

The IUPAC name of [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate (CID 154693862) is [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate.

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

The canonical SMILES for [(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate is CCC(Cc1cc2cc(C#Cc3ccc(C)cc3)ccc2o1)C(=O)OCC1C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1.

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

The InChIKey is SWAXPBHVCNRXBJ-KPGMTVGESA-N. The full InChI is InChI=1S/C38H46O5/c1-7-31(21-34-23-33-20-29(15-17-36(33)42-34)13-12-28-10-8-27(6)9-11-28)37(39)41-24-35-22-32(38(40)43-35)16-14-30(18-25(2)3)19-26(4)5/h8-11,15-17,20,23,25-26,30-31,35H,7,14,18-19,21-22,24H2,1-6H3/b32-16+.

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

[(4E)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate has a molecular weight of 582.78 g/mol, XLogP of 8.59, 12 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 2-[[5-[2-(4-methylphenyl)ethynyl]-1-benzofuran-2-yl]methyl]butanoate is sourced from PubChem (CID 154693862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).