[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate

C39H41F9O6 — CID 102216695

IUPAC[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C39H41F9O6/c1-3-4-5-8-11-26(2)53-33(49)31-19-17-28(18-20-31)29-21-23-32(24-22-29)54-34(50)30-15-13-27(14-16-30)12-9-6-7-10-25-52-35(51)36(40,41)37(42,43)38(44,45)39(46,47)48/h13-24,26H,3-12,25H2,1-2H3
InChIKeyPHHULPSDCWDHNH-UHFFFAOYSA-N
MW776.73 g/mol
LogP11.20
Rot. Bonds20

About [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate

[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate (PubChem CID 102216695) has the molecular formula C39H41F9O6 and a molecular weight of 776.73 g/mol. Its IUPAC name is [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate.

Molecular Properties

Compound Name[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate
PubChem CID102216695
Molecular FormulaC39H41F9O6
Molecular Weight776.73 g/mol
Exact Mass776.28
IUPAC Name[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C39H41F9O6/c1-3-4-5-8-11-26(2)53-33(49)31-19-17-28(18-20-31)29-21-23-32(24-22-29)54-34(50)30-15-13-27(14-16-30)12-9-6-7-10-25-52-35(51)36(40,41)37(42,43)38(44,45)39(46,47)48/h13-24,26H,3-12,25H2,1-2H3
InChIKeyPHHULPSDCWDHNH-UHFFFAOYSA-N
XLogP11.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.73
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560
(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate
CID 102420131
[4-[4-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyloxy)propoxy]phenyl]phenyl] 4-octan-2-yloxybenzoate
CID 132515531
[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
CID 101363344
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
[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
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate
CID 102152067

Frequently Asked Questions

What is the IUPAC name of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate?
The IUPAC name of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate (CID 102216695) is [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate.
What is the SMILES notation for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate?
The canonical SMILES for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate is CCCCCCC(C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate?
The InChIKey is PHHULPSDCWDHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F9O6/c1-3-4-5-8-11-26(2)53-33(49)31-19-17-28(18-20-31)29-21-23-32(24-22-29)54-34(50)30-15-13-27(14-16-30)12-9-6-7-10-25-52-35(51)36(40,41)37(42,43)38(44,45)39(46,47)48/h13-24,26H,3-12,25H2,1-2H3.
What are the key properties of [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate?
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate has a molecular weight of 776.73 g/mol, XLogP of 11.20, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate is sourced from PubChem (CID 102216695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).