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

C36H43F3O4 — CID 19782868

IUPAC(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-27-15-25-32(26-16-27)42-34(40)30-21-17-28(18-22-30)29-19-23-31(24-20-29)35(41)43-33(36(37,38)39)14-12-8-6-4-2/h15-26,33H,3-14H2,1-2H3
InChIKeyUXHOLIZQNNOUEE-UHFFFAOYSA-N
MW596.73 g/mol
LogP10.53
Rot. Bonds17

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

(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate (PubChem CID 19782868) has the molecular formula C36H43F3O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is (4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
PubChem CID19782868
Molecular FormulaC36H43F3O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
SMILESCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-27-15-25-32(26-16-27)42-34(40)30-21-17-28(18-22-30)29-19-23-31(24-20-29)35(41)43-33(36(37,38)39)14-12-8-6-4-2/h15-26,33H,3-14H2,1-2H3
InChIKeyUXHOLIZQNNOUEE-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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Related Compounds

[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
[4-(1-fluorooctan-2-yloxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 15123955
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
CID 22913544
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The IUPAC name of (4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate (CID 19782868) is (4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate.
What is the SMILES notation for (4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The canonical SMILES for (4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate is CCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of (4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
The InChIKey is UXHOLIZQNNOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-27-15-25-32(26-16-27)42-34(40)30-21-17-28(18-22-30)29-19-23-31(24-20-29)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-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate?
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]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-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 19782868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).