[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

C39H49F3O5 — CID 139601704

IUPAC[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCC)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/C39H49F3O5/c1-4-6-8-10-12-14-16-36(39(40,41)42)47-38(44)33-23-26-35(29(3)28-33)46-37(43)32-19-17-30(18-20-32)31-21-24-34(25-22-31)45-27-15-13-11-9-7-5-2/h17-26,28,36H,4-16,27H2,1-3H3/t36-/m0/s1
InChIKeyRROXCCTYJLMKMG-BHVANESWSA-N
MW654.81 g/mol
LogP11.46
Rot. Bonds20

About [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (PubChem CID 139601704) has the molecular formula C39H49F3O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
PubChem CID139601704
Molecular FormulaC39H49F3O5
Molecular Weight654.81 g/mol
Exact Mass654.35
IUPAC Name[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCC)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/C39H49F3O5/c1-4-6-8-10-12-14-16-36(39(40,41)42)47-38(44)33-23-26-35(29(3)28-33)46-37(43)32-19-17-30(18-20-32)31-21-24-34(25-22-31)45-27-15-13-11-9-7-5-2/h17-26,28,36H,4-16,27H2,1-3H3/t36-/m0/s1
InChIKeyRROXCCTYJLMKMG-BHVANESWSA-N
XLogP11.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 511.46
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-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710
[(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
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (CID 139601704) is [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCC)C(F)(F)F)cc3C)cc2)cc1.
What is the InChIKey of [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is RROXCCTYJLMKMG-BHVANESWSA-N. The full InChI is InChI=1S/C39H49F3O5/c1-4-6-8-10-12-14-16-36(39(40,41)42)47-38(44)33-23-26-35(29(3)28-33)46-37(43)32-19-17-30(18-20-32)31-21-24-34(25-22-31)45-27-15-13-11-9-7-5-2/h17-26,28,36H,4-16,27H2,1-3H3/t36-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 654.81 g/mol, XLogP of 11.46, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 139601704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).