[(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate

C23H26F3NO6 — CID 22413444

About [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate

[(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate (PubChem CID 22413444) has the molecular formula C23H26F3NO6 and a molecular weight of 469.46 g/mol. Its IUPAC name is [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate
• PubChem CID: 22413444
• Molecular Formula: C23H26F3NO6
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.17
• IUPAC Name: [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate
• SMILES: COc1c(C)c2c(c(NC(=O)C(F)(F)F)c1C/C=C(/C)OC(=O)C1CCCCC1)C(=O)OC2
• InChI: InChI=1S/C23H26F3NO6/c1-12(33-20(28)14-7-5-4-6-8-14)9-10-15-18(27-22(30)23(24,25)26)17-16(11-32-21(17)29)13(2)19(15)31-3/h9,14H,4-8,10-11H2,1-3H3,(H,27,30)/b12-9-
• InChIKey: PWVSLGPCPPHHFE-XFXZXTDPSA-N
• XLogP: 4.74
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate?

The IUPAC name of [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate (CID 22413444) is [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate is COc1c(C)c2c(c(NC(=O)C(F)(F)F)c1C/C=C(/C)OC(=O)C1CCCCC1)C(=O)OC2.

What is the InChIKey of [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate?

The InChIKey is PWVSLGPCPPHHFE-XFXZXTDPSA-N. The full InChI is InChI=1S/C23H26F3NO6/c1-12(33-20(28)14-7-5-4-6-8-14)9-10-15-18(27-22(30)23(24,25)26)17-16(11-32-21(17)29)13(2)19(15)31-3/h9,14H,4-8,10-11H2,1-3H3,(H,27,30)/b12-9-.

What are the key properties of [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate?

[(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate has a molecular weight of 469.46 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]but-2-en-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 22413444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).