methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate

C25H29F3O5 — CID 134852919

About methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 134852919) has the molecular formula C25H29F3O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
• PubChem CID: 134852919
• Molecular Formula: C25H29F3O5
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.20
• IUPAC Name: methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
• SMILES: CCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C1=CC=CC=C(C(=O)OC)C1
• InChI: InChI=1S/C25H29F3O5/c1-4-5-7-16-21(18-12-10-11-13-19(17-18)22(29)31-2)33-23(30)24(32-3,25(26,27)28)20-14-8-6-9-15-20/h6,8-15,21H,4-5,7,16-17H2,1-3H3/t21-,24-/m0/s1
• InChIKey: MGYYNAUGAXYPGZ-URXFXBBRSA-N
• XLogP: 5.57
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?

The IUPAC name of methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate (CID 134852919) is methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate.

What is the SMILES notation for methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?

The canonical SMILES for methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate is CCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)C1=CC=CC=C(C(=O)OC)C1.

What is the InChIKey of methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?

The InChIKey is MGYYNAUGAXYPGZ-URXFXBBRSA-N. The full InChI is InChI=1S/C25H29F3O5/c1-4-5-7-16-21(18-12-10-11-13-19(17-18)22(29)31-2)33-23(30)24(32-3,25(26,27)28)20-14-8-6-9-15-20/h6,8-15,21H,4-5,7,16-17H2,1-3H3/t21-,24-/m0/s1.

What are the key properties of methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate?

methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 466.50 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 134852919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).