[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate

C37H35F13O5 — CID 101363344

IUPAC[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
SMILESCCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H35F13O5/c1-3-4-5-6-7-8-23(2)54-30(51)27-15-19-29(20-16-27)55-31(52)26-11-9-24(10-12-26)25-13-17-28(18-14-25)53-22-21-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50/h9-20,23H,3-8,21-22H2,1-2H3/t23-/m0/s1
InChIKeyMZJXSPJKLPRVET-QHCPKHFHSA-N
MW806.66 g/mol
LogP11.99
Rot. Bonds19

About [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate

[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate (PubChem CID 101363344) has the molecular formula C37H35F13O5 and a molecular weight of 806.66 g/mol. Its IUPAC name is [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
PubChem CID101363344
Molecular FormulaC37H35F13O5
Molecular Weight806.66 g/mol
Exact Mass806.23
IUPAC Name[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
SMILESCCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H35F13O5/c1-3-4-5-6-7-8-23(2)54-30(51)27-15-19-29(20-16-27)55-31(52)26-11-9-24(10-12-26)25-13-17-28(18-14-25)53-22-21-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50/h9-20,23H,3-8,21-22H2,1-2H3/t23-/m0/s1
InChIKeyMZJXSPJKLPRVET-QHCPKHFHSA-N
XLogP11.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.66
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101148784
[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]phenyl] 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]phenoxy]carbonylphenoxy]dodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 101210839
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-[(2R,3R)-1,1,1-trifluoro-3-methylnonan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101002923
[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)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenyl] 4-octoxybenzoate
CID 102345268
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-fluoro-4-[3-(2,2,3,3,4,4,4-heptafluorobutoxy)propoxy]benzoate
CID 102054757

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate?
The IUPAC name of [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) is [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate.
What is the SMILES notation for [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate?
The canonical SMILES for [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate is CCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate?
The InChIKey is MZJXSPJKLPRVET-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H35F13O5/c1-3-4-5-6-7-8-23(2)54-30(51)27-15-19-29(20-16-27)55-31(52)26-11-9-24(10-12-26)25-13-17-28(18-14-25)53-22-21-32(38,39)33(40,41)34(42,43)35(44,45)36(46,47)37(48,49)50/h9-20,23H,3-8,21-22H2,1-2H3/t23-/m0/s1.
What are the key properties of [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate?
[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate has a molecular weight of 806.66 g/mol, XLogP of 11.99, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate is sourced from PubChem (CID 101363344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).