[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

C92H108F6O10 — CID 101266588

IUPAC[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
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCCCCc4ccc(-c5ccc(CCCCCCCCCC[C@@H](OC(=O)c6ccc(OC(=O)c7ccc(-c8ccc(OCCCCCCCC)cc8)cc7)cc6)C(F)(F)F)cc5)cc4)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C92H108F6O10/c1-3-5-7-9-23-29-67-103-81-59-51-75(52-60-81)73-43-47-77(48-44-73)87(99)105-83-63-55-79(56-64-83)89(101)107-85(91(93,94)95)33-27-21-17-13-11-15-19-25-31-69-35-39-71(40-36-69)72-41-37-70(38-42-72)32-26-20-16-12-14-18-22-28-34-86(92(96,97)98)108-90(102)80-57-65-84(66-58-80)106-88(100)78-49-45-74(46-50-78)76-53-61-82(62-54-76)104-68-30-24-10-8-6-4-2/h35-66,85-86H,3-34,67-68H2,1-2H3/t85-,86+
InChIKeyPGQCUROTBWMCFQ-HWUFBZLRSA-N
MW1487.85 g/mol
LogP26.29
Rot. Bonds49

About [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

[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 (PubChem CID 101266588) has the molecular formula C92H108F6O10 and a molecular weight of 1487.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101266588
Molecular FormulaC92H108F6O10
Molecular Weight1487.85 g/mol
Exact Mass1486.78
IUPAC Name[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
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCCCCc4ccc(-c5ccc(CCCCCCCCCC[C@@H](OC(=O)c6ccc(OC(=O)c7ccc(-c8ccc(OCCCCCCCC)cc8)cc7)cc6)C(F)(F)F)cc5)cc4)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C92H108F6O10/c1-3-5-7-9-23-29-67-103-81-59-51-75(52-60-81)73-43-47-77(48-44-73)87(99)105-83-63-55-79(56-64-83)89(101)107-85(91(93,94)95)33-27-21-17-13-11-15-19-25-31-69-35-39-71(40-36-69)72-41-37-70(38-42-72)32-26-20-16-12-14-18-22-28-34-86(92(96,97)98)108-90(102)80-57-65-84(66-58-80)106-88(100)78-49-45-74(46-50-78)76-53-61-82(62-54-76)104-68-30-24-10-8-6-4-2/h35-66,85-86H,3-34,67-68H2,1-2H3/t85-,86+
InChIKeyPGQCUROTBWMCFQ-HWUFBZLRSA-N
XLogP26.29
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001487.85
LogP ≤ 526.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 14745801
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCCCCCCCCc4ccc(-c5ccc(CCCCCCCCCC[C@@H](OC(=O)c6ccc(OC(=O)c7ccc(-c8ccc(OCCCCCCCC)cc8)cc7)cc6)C(F)(F)F)cc5)cc4)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is PGQCUROTBWMCFQ-HWUFBZLRSA-N. The full InChI is InChI=1S/C92H108F6O10/c1-3-5-7-9-23-29-67-103-81-59-51-75(52-60-81)73-43-47-77(48-44-73)87(99)105-83-63-55-79(56-64-83)89(101)107-85(91(93,94)95)33-27-21-17-13-11-15-19-25-31-69-35-39-71(40-36-69)72-41-37-70(38-42-72)32-26-20-16-12-14-18-22-28-34-86(92(96,97)98)108-90(102)80-57-65-84(66-58-80)106-88(100)78-49-45-74(46-50-78)76-53-61-82(62-54-76)104-68-30-24-10-8-6-4-2/h35-66,85-86H,3-34,67-68H2,1-2H3/t85-,86+.
What are the key properties of [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?
[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 has a molecular weight of 1487.85 g/mol, XLogP of 26.29, 49 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101266588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).