[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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Related Compounds

CID 57112
CID 57112
CID 12824316
CID 12824316
CID 98158
CID 98158
CID 4926787
CID 4926787
CID 191414
CID 191414
CID 231743
CID 231743
CID 299810
CID 299810
CID 170879
CID 170879
CID 189485
CID 189485
CID 11616925
CID 11616925
CID 77875
CID 77875
CID 4778955
CID 4778955

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).