tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

C25H21Cl3F3NO4 — CID 118252743

About tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate

tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (PubChem CID 118252743) has the molecular formula C25H21Cl3F3NO4 and a molecular weight of 562.80 g/mol. Its IUPAC name is tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• PubChem CID: 118252743
• Molecular Formula: C25H21Cl3F3NO4
• Molecular Weight: 562.80 g/mol
• Exact Mass: 561.05
• IUPAC Name: tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C(=O)/C=C(\c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc12
• InChI: InChI=1S/C25H21Cl3F3NO4/c1-23(2,3)36-22(34)32-11-24(12-32)16-5-4-13(6-15(16)10-35-24)20(33)9-17(25(29,30)31)14-7-18(26)21(28)19(27)8-14/h4-9H,10-12H2,1-3H3/b17-9+
• InChIKey: BLHFNXYGWNNBFT-RQZCQDPDSA-N
• XLogP: 7.45
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate (CID 118252743) is tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C(=O)/C=C(\c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)ccc12.

What is the InChIKey of tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

The InChIKey is BLHFNXYGWNNBFT-RQZCQDPDSA-N. The full InChI is InChI=1S/C25H21Cl3F3NO4/c1-23(2,3)36-22(34)32-11-24(12-32)16-5-4-13(6-15(16)10-35-24)20(33)9-17(25(29,30)31)14-7-18(26)21(28)19(27)8-14/h4-9H,10-12H2,1-3H3/b17-9+.

What are the key properties of tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate?

tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate has a molecular weight of 562.80 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 118252743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).