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

C23H28F3NO6 — CID 54094771

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

tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 54094771) has the molecular formula C23H28F3NO6 and a molecular weight of 471.47 g/mol. Its IUPAC name is tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 54094771
• Molecular Formula: C23H28F3NO6
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.19
• IUPAC Name: tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: COc1c(C)c2c(c(NC(=O)C(F)(F)F)c1CC=C(C)CCC(=O)OC(C)(C)C)C(=O)OC2
• InChI: InChI=1S/C23H28F3NO6/c1-12(8-10-16(28)33-22(3,4)5)7-9-14-18(27-21(30)23(24,25)26)17-15(11-32-20(17)29)13(2)19(14)31-6/h7H,8-11H2,1-6H3,(H,27,30)
• InChIKey: MWIRVDJVCXJSQH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 54094771) is tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

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

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

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

The InChIKey is MWIRVDJVCXJSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO6/c1-12(8-10-16(28)33-22(3,4)5)7-9-14-18(27-21(30)23(24,25)26)17-15(11-32-20(17)29)13(2)19(14)31-6/h7H,8-11H2,1-6H3,(H,27,30).

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

tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 471.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 54094771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).