[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate

C36H43F3O5 — CID 22854882

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc2)c1
InChIInChI=1S/C36H43F3O5/c1-3-5-7-9-10-15-25-42-44-35(41)30-23-24-31(27-16-12-11-13-17-27)32(26-30)28-19-21-29(22-20-28)34(40)43-33(36(37,38)39)18-14-8-6-4-2/h11-13,16-17,19-24,26,33H,3-10,14-15,18,25H2,1-2H3/t33-/m1/s1
InChIKeyWDJWIIVAWRRUHX-MGBGTMOVSA-N
MW612.73 g/mol
LogP10.53
Rot. Bonds18

About [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate

[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate (PubChem CID 22854882) has the molecular formula C36H43F3O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
PubChem CID22854882
Molecular FormulaC36H43F3O5
Molecular Weight612.73 g/mol
Exact Mass612.31
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
SMILESCCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc2)c1
InChIInChI=1S/C36H43F3O5/c1-3-5-7-9-10-15-25-42-44-35(41)30-23-24-31(27-16-12-11-13-17-27)32(26-30)28-19-21-29(22-20-28)34(40)43-33(36(37,38)39)18-14-8-6-4-2/h11-13,16-17,19-24,26,33H,3-10,14-15,18,25H2,1-2H3/t33-/m1/s1
InChIKeyWDJWIIVAWRRUHX-MGBGTMOVSA-N
XLogP10.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate (CID 22854882) is [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate is CCCCCCCCOOC(=O)c1ccc(-c2ccccc2)c(-c2ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc2)c1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
The InChIKey is WDJWIIVAWRRUHX-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H43F3O5/c1-3-5-7-9-10-15-25-42-44-35(41)30-23-24-31(27-16-12-11-13-17-27)32(26-30)28-19-21-29(22-20-28)34(40)43-33(36(37,38)39)18-14-8-6-4-2/h11-13,16-17,19-24,26,33H,3-10,14-15,18,25H2,1-2H3/t33-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate?
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate has a molecular weight of 612.73 g/mol, XLogP of 10.53, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate is sourced from PubChem (CID 22854882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).