[(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C25H26ClF3O5 — CID 10649020

About [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10649020) has the molecular formula C25H26ClF3O5 and a molecular weight of 498.93 g/mol. Its IUPAC name is [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10649020
• Molecular Formula: C25H26ClF3O5
• Molecular Weight: 498.93 g/mol
• Exact Mass: 498.14
• IUPAC Name: [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@](C(=O)O[C@H](CCCOCc1ccccc1)CC(=O)/C=C/Cl)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H26ClF3O5/c1-32-24(25(27,28)29,20-11-6-3-7-12-20)23(31)34-22(17-21(30)14-15-26)13-8-16-33-18-19-9-4-2-5-10-19/h2-7,9-12,14-15,22H,8,13,16-18H2,1H3/b15-14+/t22-,24+/m1/s1
• InChIKey: PGDFWBSSRCEAGN-LDSODUJTSA-N
• XLogP: 5.71
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.93
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10649020) is [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@H](CCCOCc1ccccc1)CC(=O)/C=C/Cl)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is PGDFWBSSRCEAGN-LDSODUJTSA-N. The full InChI is InChI=1S/C25H26ClF3O5/c1-32-24(25(27,28)29,20-11-6-3-7-12-20)23(31)34-22(17-21(30)14-15-26)13-8-16-33-18-19-9-4-2-5-10-19/h2-7,9-12,14-15,22H,8,13,16-18H2,1H3/b15-14+/t22-,24+/m1/s1.

What are the key properties of [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 498.93 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,4R)-8-chloro-6-oxo-1-phenylmethoxyoct-7-en-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10649020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).