[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate

C35H39F3O7 — CID 23198270

About [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate

[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 23198270) has the molecular formula C35H39F3O7 and a molecular weight of 628.68 g/mol. Its IUPAC name is [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

• Compound Name: [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
• PubChem CID: 23198270
• Molecular Formula: C35H39F3O7
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.26
• IUPAC Name: [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C(=O)OCCCC)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C35H39F3O7/c1-3-5-7-8-9-10-24-42-29-19-15-26(16-20-29)25-11-13-27(14-12-25)32(39)44-30-21-17-28(18-22-30)33(40)45-31(35(36,37)38)34(41)43-23-6-4-2/h11-22,31H,3-10,23-24H2,1-2H3
• InChIKey: TYIBBMJQROMPRF-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?

The IUPAC name of [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate (CID 23198270) is [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate.

What is the SMILES notation for [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?

The canonical SMILES for [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(C(=O)OCCCC)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?

The InChIKey is TYIBBMJQROMPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3O7/c1-3-5-7-8-9-10-24-42-29-19-15-26(16-20-29)25-11-13-27(14-12-25)32(39)44-30-21-17-28(18-22-30)33(40)45-31(35(36,37)38)34(41)43-23-6-4-2/h11-22,31H,3-10,23-24H2,1-2H3.

What are the key properties of [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate?

[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 628.68 g/mol, XLogP of 8.74, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 23198270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).