(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate

C38H41F9O6 — CID 102420131

IUPAC(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate
SMILESCCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H41F9O6/c1-3-4-5-8-11-26(2)52-31-20-22-32(23-21-31)53-33(48)29-14-12-27(13-15-29)28-16-18-30(19-17-28)50-24-9-6-7-10-25-51-34(49)35(39,40)36(41,42)37(43,44)38(45,46)47/h12-23,26H,3-11,24-25H2,1-2H3
InChIKeyMOZWOCRIKDNOHV-UHFFFAOYSA-N
MW764.72 g/mol
LogP11.26
Rot. Bonds21

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

(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate (PubChem CID 102420131) has the molecular formula C38H41F9O6 and a molecular weight of 764.72 g/mol. Its IUPAC name is (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate.

Molecular Properties

Compound Name(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate
PubChem CID102420131
Molecular FormulaC38H41F9O6
Molecular Weight764.72 g/mol
Exact Mass764.28
IUPAC Name(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate
SMILESCCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H41F9O6/c1-3-4-5-8-11-26(2)52-31-20-22-32(23-21-31)53-33(48)29-14-12-27(13-15-29)28-16-18-30(19-17-28)50-24-9-6-7-10-25-51-34(49)35(39,40)36(41,42)37(43,44)38(45,46)47/h12-23,26H,3-11,24-25H2,1-2H3
InChIKeyMOZWOCRIKDNOHV-UHFFFAOYSA-N
XLogP11.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.72
LogP ≤ 511.26
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-[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)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexyl]benzoate
CID 102216695
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[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-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794

Frequently Asked Questions

What is the IUPAC name of (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate?
The IUPAC name of (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate (CID 102420131) is (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate.
What is the SMILES notation for (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate?
The canonical SMILES for (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate is CCCCCCC(C)Oc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate?
The InChIKey is MOZWOCRIKDNOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F9O6/c1-3-4-5-8-11-26(2)52-31-20-22-32(23-21-31)53-33(48)29-14-12-27(13-15-29)28-16-18-30(19-17-28)50-24-9-6-7-10-25-51-34(49)35(39,40)36(41,42)37(43,44)38(45,46)47/h12-23,26H,3-11,24-25H2,1-2H3.
What are the key properties of (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate?
(4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate has a molecular weight of 764.72 g/mol, XLogP of 11.26, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate is sourced from PubChem (CID 102420131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).