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

C38H47F3O5 — CID 14766823

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-31(19-17-29)36(42)45-34-26-22-32(23-27-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2/h16-27,35H,3-15,28H2,1-2H3
InChIKeyODGNRWFCKVXYAC-UHFFFAOYSA-N
MW640.78 g/mol
LogP11.15
Rot. Bonds20

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

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 14766823) has the molecular formula C38H47F3O5 and a molecular weight of 640.78 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate
PubChem CID14766823
Molecular FormulaC38H47F3O5
Molecular Weight640.78 g/mol
Exact Mass640.34
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-31(19-17-29)36(42)45-34-26-22-32(23-27-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2/h16-27,35H,3-15,28H2,1-2H3
InChIKeyODGNRWFCKVXYAC-UHFFFAOYSA-N
XLogP11.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 511.15
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-decoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate (CID 14766823) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-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-decoxyphenyl)benzoate?
The InChIKey is ODGNRWFCKVXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3O5/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-31(19-17-29)36(42)45-34-26-22-32(23-27-34)37(43)46-35(38(39,40)41)15-13-8-6-4-2/h16-27,35H,3-15,28H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 640.78 g/mol, XLogP of 11.15, 20 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-decoxyphenyl)benzoate is sourced from PubChem (CID 14766823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).