[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate

C37H45F3O5 — CID 139601710

IUPAC[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/C37H45F3O5/c1-4-6-8-9-10-11-12-13-25-43-32-22-19-29(20-23-32)28-15-17-30(18-16-28)35(41)44-33-24-21-31(26-27(33)3)36(42)45-34(14-7-5-2)37(38,39)40/h15-24,26,34H,4-14,25H2,1-3H3/t34-/m0/s1
InChIKeyIJVJKHYQTNYMDM-UMSFTDKQSA-N
MW626.76 g/mol
LogP10.68
Rot. Bonds18

About [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate

[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate (PubChem CID 139601710) has the molecular formula C37H45F3O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
PubChem CID139601710
Molecular FormulaC37H45F3O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Name[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/C37H45F3O5/c1-4-6-8-9-10-11-12-13-25-43-32-22-19-29(20-23-32)28-15-17-30(18-16-28)35(41)44-33-24-21-31(26-27(33)3)36(42)45-34(14-7-5-2)37(38,39)40/h15-24,26,34H,4-14,25H2,1-3H3/t34-/m0/s1
InChIKeyIJVJKHYQTNYMDM-UMSFTDKQSA-N
XLogP10.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.68
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-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[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-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
[(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 139608316
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate?
The IUPAC name of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate (CID 139601710) is [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)cc3C)cc2)cc1.
What is the InChIKey of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate?
The InChIKey is IJVJKHYQTNYMDM-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H45F3O5/c1-4-6-8-9-10-11-12-13-25-43-32-22-19-29(20-23-32)28-15-17-30(18-16-28)35(41)44-33-24-21-31(26-27(33)3)36(42)45-34(14-7-5-2)37(38,39)40/h15-24,26,34H,4-14,25H2,1-3H3/t34-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate?
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate has a molecular weight of 626.76 g/mol, XLogP of 10.68, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate is sourced from PubChem (CID 139601710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).