[4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate

C40H44F8O6 — CID 132525808

IUPAC[4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
SMILESC[C@@H](CC1CCCCC1)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C40H44F8O6/c1-27(24-28-10-6-5-7-11-28)53-36(49)31-14-12-29(13-15-31)30-16-18-32(19-17-30)54-37(50)34-21-20-33(25-35(34)41)52-23-9-4-2-3-8-22-51-26-38(42,43)39(44,45)40(46,47)48/h12-21,25,27-28H,2-11,22-24,26H2,1H3/t27-/m0/s1
InChIKeyAYRQJDCEOXOVGZ-MHZLTWQESA-N
MW772.77 g/mol
LogP11.41
Rot. Bonds19

About [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate

[4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate (PubChem CID 132525808) has the molecular formula C40H44F8O6 and a molecular weight of 772.77 g/mol. Its IUPAC name is [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
PubChem CID132525808
Molecular FormulaC40H44F8O6
Molecular Weight772.77 g/mol
Exact Mass772.30
IUPAC Name[4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
SMILESC[C@@H](CC1CCCCC1)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)cc3F)cc2)cc1
InChIInChI=1S/C40H44F8O6/c1-27(24-28-10-6-5-7-11-28)53-36(49)31-14-12-29(13-15-31)30-16-18-32(19-17-30)54-37(50)34-21-20-33(25-35(34)41)52-23-9-4-2-3-8-22-51-26-38(42,43)39(44,45)40(46,47)48/h12-21,25,27-28H,2-11,22-24,26H2,1H3/t27-/m0/s1
InChIKeyAYRQJDCEOXOVGZ-MHZLTWQESA-N
XLogP11.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.77
LogP ≤ 511.41
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
The IUPAC name of [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate (CID 132525808) is [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate.
What is the SMILES notation for [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
The canonical SMILES for [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate is C[C@@H](CC1CCCCC1)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)F)cc3F)cc2)cc1.
What is the InChIKey of [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
The InChIKey is AYRQJDCEOXOVGZ-MHZLTWQESA-N. The full InChI is InChI=1S/C40H44F8O6/c1-27(24-28-10-6-5-7-11-28)53-36(49)31-14-12-29(13-15-31)30-16-18-32(19-17-30)54-37(50)34-21-20-33(25-35(34)41)52-23-9-4-2-3-8-22-51-26-38(42,43)39(44,45)40(46,47)48/h12-21,25,27-28H,2-11,22-24,26H2,1H3/t27-/m0/s1.
What are the key properties of [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate?
[4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate has a molecular weight of 772.77 g/mol, XLogP of 11.41, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-1-cyclohexylpropan-2-yl]oxycarbonylphenyl]phenyl] 2-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate is sourced from PubChem (CID 132525808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).