[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate

C37H41F5O7 — CID 102216560

IUPAC[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H41F5O7/c1-3-4-5-8-11-26(2)48-33(43)30-18-22-32(23-19-30)49-34(44)29-14-12-27(13-15-29)28-16-20-31(21-17-28)46-24-9-6-7-10-25-47-35(45)36(38,39)37(40,41)42/h12-23,26H,3-11,24-25H2,1-2H3/t26-/m0/s1
InChIKeyWLPUJZRGHZRHNG-SANMLTNESA-N
MW692.72 g/mol
LogP9.77
Rot. Bonds19

About [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate (PubChem CID 102216560) has the molecular formula C37H41F5O7 and a molecular weight of 692.72 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
PubChem CID102216560
Molecular FormulaC37H41F5O7
Molecular Weight692.72 g/mol
Exact Mass692.28
IUPAC Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H41F5O7/c1-3-4-5-8-11-26(2)48-33(43)30-18-22-32(23-19-30)49-34(44)29-14-12-27(13-15-29)28-16-20-31(21-17-28)46-24-9-6-7-10-25-47-35(45)36(38,39)37(40,41)42/h12-23,26H,3-11,24-25H2,1-2H3/t26-/m0/s1
InChIKeyWLPUJZRGHZRHNG-SANMLTNESA-N
XLogP9.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(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-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate
CID 102420131
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate
CID 102216695
[(2S)-octan-2-yl] 6-[4-[4-[6-(2,2,2-trifluoroacetyl)oxyhexoxy]phenyl]benzoyl]oxynaphthalene-2-carboxylate
CID 102152067
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[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
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[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-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101002923

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate (CID 102216560) is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate is CCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(F)(F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate?
The InChIKey is WLPUJZRGHZRHNG-SANMLTNESA-N. The full InChI is InChI=1S/C37H41F5O7/c1-3-4-5-8-11-26(2)48-33(43)30-18-22-32(23-19-30)49-34(44)29-14-12-27(13-15-29)28-16-20-31(21-17-28)46-24-9-6-7-10-25-47-35(45)36(38,39)37(40,41)42/h12-23,26H,3-11,24-25H2,1-2H3/t26-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate?
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate has a molecular weight of 692.72 g/mol, XLogP of 9.77, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate is sourced from PubChem (CID 102216560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).