[(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate

C36H43F3O4 — CID 22853801

IUPAC[(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)O[C@@H](CCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-15-27-19-21-28(22-20-27)29-23-25-30(26-24-29)34(40)42-32-17-14-13-16-31(32)35(41)43-33(36(37,38)39)18-12-8-6-4-2/h13-14,16-17,19-26,33H,3-12,15,18H2,1-2H3/t33-/m0/s1
InChIKeyGBHZHOXDEBKVDY-XIFFEERXSA-N
MW596.73 g/mol
LogP10.53
Rot. Bonds17

About [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate

[(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate (PubChem CID 22853801) has the molecular formula C36H43F3O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate
PubChem CID22853801
Molecular FormulaC36H43F3O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name[(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)O[C@@H](CCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-15-27-19-21-28(22-20-27)29-23-25-30(26-24-29)34(40)42-32-17-14-13-16-31(32)35(41)43-33(36(37,38)39)18-12-8-6-4-2/h13-14,16-17,19-26,33H,3-12,15,18H2,1-2H3/t33-/m0/s1
InChIKeyGBHZHOXDEBKVDY-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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
The IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate (CID 22853801) is [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccccc3C(=O)O[C@@H](CCCCCC)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
The InChIKey is GBHZHOXDEBKVDY-XIFFEERXSA-N. The full InChI is InChI=1S/C36H43F3O4/c1-3-5-7-9-10-11-15-27-19-21-28(22-20-27)29-23-25-30(26-24-29)34(40)42-32-17-14-13-16-31(32)35(41)43-33(36(37,38)39)18-12-8-6-4-2/h13-14,16-17,19-26,33H,3-12,15,18H2,1-2H3/t33-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate?
[(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate 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 [(2S)-1,1,1-trifluorooctan-2-yl] 2-[4-(4-octylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 22853801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).