[2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C27H25F6NO6 — CID 54293269

About [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

[2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54293269) has the molecular formula C27H25F6NO6 and a molecular weight of 573.49 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 54293269
• Molecular Formula: C27H25F6NO6
• Molecular Weight: 573.49 g/mol
• Exact Mass: 573.16
• IUPAC Name: [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1CC=C(C)CCC(=O)Oc1ccccc1C(F)(F)F)C(=O)OC2
• InChI: InChI=1S/C27H25F6NO6/c1-14(10-12-20(35)40-19-8-6-5-7-18(19)26(28,29)30)9-11-16-22(34(3)25(37)27(31,32)33)21-17(13-39-24(21)36)15(2)23(16)38-4/h5-9H,10-13H2,1-4H3
• InChIKey: RZAFEUGIXPBFHN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 54293269) is [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

What is the SMILES notation for [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The canonical SMILES for [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1CC=C(C)CCC(=O)Oc1ccccc1C(F)(F)F)C(=O)OC2.

What is the InChIKey of [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The InChIKey is RZAFEUGIXPBFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO6/c1-14(10-12-20(35)40-19-8-6-5-7-18(19)26(28,29)30)9-11-16-22(34(3)25(37)27(31,32)33)21-17(13-39-24(21)36)15(2)23(16)38-4/h5-9H,10-13H2,1-4H3.

What are the key properties of [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

[2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 573.49 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(trifluoromethyl)phenyl] 6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54293269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).