4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid

C36H43F3O4 — CID 154479957

IUPAC4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-26-15-17-27(18-16-26)31-24-23-30(34(40)41)25-32(31)28-19-21-29(22-20-28)35(42)43-33(36(37,38)39)14-12-8-6-4-2/h15-25,33H,3-14H2,1-2H3,(H,40,41)
InChIKeyXKHCUBGGSKMXRE-UHFFFAOYSA-N
MW596.73 g/mol
LogP10.68
Rot. Bonds17

About 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid

4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid (PubChem CID 154479957) has the molecular formula C36H43F3O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
PubChem CID154479957
Molecular FormulaC36H43F3O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-26-15-17-27(18-16-26)31-24-23-30(34(40)41)25-32(31)28-19-21-29(22-20-28)35(42)43-33(36(37,38)39)14-12-8-6-4-2/h15-25,33H,3-14H2,1-2H3,(H,40,41)
InChIKeyXKHCUBGGSKMXRE-UHFFFAOYSA-N
XLogP10.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
[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
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 154297273
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306

Frequently Asked Questions

What is the IUPAC name of 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
The IUPAC name of 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid (CID 154479957) is 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid.
What is the SMILES notation for 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
The canonical SMILES for 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid is CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2-c2ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
The InChIKey is XKHCUBGGSKMXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-13-26-15-17-27(18-16-26)31-24-23-30(34(40)41)25-32(31)28-19-21-29(22-20-28)35(42)43-33(36(37,38)39)14-12-8-6-4-2/h15-25,33H,3-14H2,1-2H3,(H,40,41).
What are the key properties of 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid has a molecular weight of 596.73 g/mol, XLogP of 10.68, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid is sourced from PubChem (CID 154479957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).