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

C36H43F3O4 — CID 14847907

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-27-15-17-28(18-16-27)29-19-21-30(22-20-29)34(40)42-32-25-23-31(24-26-32)35(41)43-33(36(37,38)39)14-12-8-6-4-2/h15-26,33H,3-14H2,1-2H3
InChIKeyDXUHCLBKWXQLBR-UHFFFAOYSA-N
MW596.73 g/mol
LogP10.53
Rot. Bonds17

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

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate (PubChem CID 14847907) has the molecular formula C36H43F3O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
PubChem CID14847907
Molecular FormulaC36H43F3O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-27-15-17-28(18-16-27)29-19-21-30(22-20-29)34(40)42-32-25-23-31(24-26-32)35(41)43-33(36(37,38)39)14-12-8-6-4-2/h15-26,33H,3-14H2,1-2H3
InChIKeyDXUHCLBKWXQLBR-UHFFFAOYSA-N
XLogP10.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-octylphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate (CID 14847907) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-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-octylphenyl)benzoate?
The InChIKey is DXUHCLBKWXQLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-27-15-17-28(18-16-27)29-19-21-30(22-20-29)34(40)42-32-25-23-31(24-26-32)35(41)43-33(36(37,38)39)14-12-8-6-4-2/h15-26,33H,3-14H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate has a molecular weight of 596.73 g/mol, XLogP of 10.53, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 14847907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).