[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate

C36H43F3O4 — CID 14847908

IUPAC[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](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/t33-/m0/s1
InChIKeyDXUHCLBKWXQLBR-XIFFEERXSA-N
MW596.73 g/mol
LogP10.53
Rot. Bonds17

About [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate

[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate (PubChem CID 14847908) has the molecular formula C36H43F3O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
PubChem CID14847908
Molecular FormulaC36H43F3O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](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/t33-/m0/s1
InChIKeyDXUHCLBKWXQLBR-XIFFEERXSA-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

Lifibrol
CID 57112
4-Methylphenyl 4-methoxybenzoate
CID 12824316
Butanoic acid, 1,1'-((3-oxo-1(3H)-isobenzofuranylidene)di-4,1-phenylene) ester
CID 98158
1,1'-(1,6-Hexanediyl) bis(4-methoxybenzoate)
CID 4926787
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
Benzoic acid biphenyl-4-yl ester
CID 231743
Methyl 4-(benzyloxy)benzoate
CID 299810
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485
4-[4-Benzyloxy)benzoyl]benzoic acid
CID 11616925
Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate
CID 77875
Ethyl 4-(2-phenoxyethoxy)benzoate
CID 4778955

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
The IUPAC name of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate (CID 14847908) is [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
The canonical SMILES for [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
The InChIKey is DXUHCLBKWXQLBR-XIFFEERXSA-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/t33-/m0/s1.
What are the key properties of [4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate?
[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 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-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 14847908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).