[4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate

C25H29F3O9 — CID 159085944

About [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate

[4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 159085944) has the molecular formula C25H29F3O9 and a molecular weight of 530.49 g/mol. Its IUPAC name is [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

• Compound Name: [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate
• PubChem CID: 159085944
• Molecular Formula: C25H29F3O9
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.18
• IUPAC Name: [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate
• SMILES: C=C(C)C(=O)OCCCC(=O)Oc1ccc(C(=O)CC(C(=O)CCOCCOC)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C25H29F3O9/c1-16(2)24(33)36-11-4-5-22(31)37-18-8-6-17(7-9-18)21(30)15-19(23(32)25(26,27)28)20(29)10-12-35-14-13-34-3/h6-9,19H,1,4-5,10-15H2,2-3H3
• InChIKey: CYASXNMMOUGQFJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate?

The IUPAC name of [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate (CID 159085944) is [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate.

What is the SMILES notation for [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate?

The canonical SMILES for [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)Oc1ccc(C(=O)CC(C(=O)CCOCCOC)C(=O)C(F)(F)F)cc1.

What is the InChIKey of [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate?

The InChIKey is CYASXNMMOUGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3O9/c1-16(2)24(33)36-11-4-5-22(31)37-18-8-6-17(7-9-18)21(30)15-19(23(32)25(26,27)28)20(29)10-12-35-14-13-34-3/h6-9,19H,1,4-5,10-15H2,2-3H3.

What are the key properties of [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate?

[4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 530.49 g/mol, XLogP of 3.43, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 159085944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).