[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate

C38H47F3O5 — CID 70281991

IUPAC[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C38H47F3O5/c1-3-5-7-9-10-11-12-14-27-44-33-25-23-30(24-26-33)29-19-21-31(22-20-29)36(42)45-34-17-15-16-32(28-34)37(43)46-35(38(39,40)41)18-13-8-6-4-2/h15-17,19-26,28,35H,3-14,18,27H2,1-2H3/t35-/m1/s1
InChIKeyXVMPHBACIWFONW-PGUFJCEWSA-N
MW640.78 g/mol
LogP11.15
Rot. Bonds20

About [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate

[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate (PubChem CID 70281991) has the molecular formula C38H47F3O5 and a molecular weight of 640.78 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
PubChem CID70281991
Molecular FormulaC38H47F3O5
Molecular Weight640.78 g/mol
Exact Mass640.34
IUPAC Name[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C38H47F3O5/c1-3-5-7-9-10-11-12-14-27-44-33-25-23-30(24-26-33)29-19-21-31(22-20-29)36(42)45-34-17-15-16-32(28-34)37(43)46-35(38(39,40)41)18-13-8-6-4-2/h15-17,19-26,28,35H,3-14,18,27H2,1-2H3/t35-/m1/s1
InChIKeyXVMPHBACIWFONW-PGUFJCEWSA-N
XLogP11.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
[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
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
CID 139777046
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate (CID 70281991) is [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is XVMPHBACIWFONW-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H47F3O5/c1-3-5-7-9-10-11-12-14-27-44-33-25-23-30(24-26-33)29-19-21-31(22-20-29)36(42)45-34-17-15-16-32(28-34)37(43)46-35(38(39,40)41)18-13-8-6-4-2/h15-17,19-26,28,35H,3-14,18,27H2,1-2H3/t35-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate?
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 640.78 g/mol, XLogP of 11.15, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 70281991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).