[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate

C38H46F4O5 — CID 14794294

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1F
InChIInChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-14-26-45-34-25-22-31(27-33(34)39)28-16-18-29(19-17-28)36(43)46-32-23-20-30(21-24-32)37(44)47-35(38(40,41)42)15-13-8-6-4-2/h16-25,27,35H,3-15,26H2,1-2H3
InChIKeyXZKKJJHRTIKUTE-UHFFFAOYSA-N
MW658.77 g/mol
LogP11.29
Rot. Bonds20

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate (PubChem CID 14794294) has the molecular formula C38H46F4O5 and a molecular weight of 658.77 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
PubChem CID14794294
Molecular FormulaC38H46F4O5
Molecular Weight658.77 g/mol
Exact Mass658.33
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1F
InChIInChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-14-26-45-34-25-22-31(27-33(34)39)28-16-18-29(19-17-28)36(43)46-32-23-20-30(21-24-32)37(44)47-35(38(40,41)42)15-13-8-6-4-2/h16-25,27,35H,3-15,26H2,1-2H3
InChIKeyXZKKJJHRTIKUTE-UHFFFAOYSA-N
XLogP11.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 511.29
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-decoxy-3-fluorophenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate (CID 14794294) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1F.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate?
The InChIKey is XZKKJJHRTIKUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F4O5/c1-3-5-7-9-10-11-12-14-26-45-34-25-22-31(27-33(34)39)28-16-18-29(19-17-28)36(43)46-32-23-20-30(21-24-32)37(44)47-35(38(40,41)42)15-13-8-6-4-2/h16-25,27,35H,3-15,26H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate has a molecular weight of 658.77 g/mol, XLogP of 11.29, 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-decoxy-3-fluorophenyl)benzoate is sourced from PubChem (CID 14794294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).