[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate

C34H39F3O5 — CID 14847909

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C34H39F3O5/c1-3-5-7-9-11-31(34(35,36)37)42-33(39)28-18-22-30(23-19-28)41-32(38)27-14-12-25(13-15-27)26-16-20-29(21-17-26)40-24-10-8-6-4-2/h12-23,31H,3-11,24H2,1-2H3
InChIKeyXUCLNGUOLKITQD-UHFFFAOYSA-N
MW584.68 g/mol
LogP9.59
Rot. Bonds16

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate (PubChem CID 14847909) has the molecular formula C34H39F3O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate
PubChem CID14847909
Molecular FormulaC34H39F3O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C34H39F3O5/c1-3-5-7-9-11-31(34(35,36)37)42-33(39)28-18-22-30(23-19-28)41-32(38)27-14-12-25(13-15-27)26-16-20-29(21-17-26)40-24-10-8-6-4-2/h12-23,31H,3-11,24H2,1-2H3
InChIKeyXUCLNGUOLKITQD-UHFFFAOYSA-N
XLogP9.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate (CID 14847909) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate is CCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
The InChIKey is XUCLNGUOLKITQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O5/c1-3-5-7-9-11-31(34(35,36)37)42-33(39)28-18-22-30(23-19-28)41-32(38)27-14-12-25(13-15-27)26-16-20-29(21-17-26)40-24-10-8-6-4-2/h12-23,31H,3-11,24H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate has a molecular weight of 584.68 g/mol, XLogP of 9.59, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-hexoxyphenyl)benzoate is sourced from PubChem (CID 14847909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).