[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

C38H35F15O6 — CID 132515531

IUPAC[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
SMILESCCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H35F15O6/c1-3-4-5-6-8-23(2)58-28-19-13-26(14-20-28)30(54)59-29-17-11-25(12-18-29)24-9-15-27(16-10-24)56-21-7-22-57-31(55)32(39,40)33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)53/h9-20,23H,3-8,21-22H2,1-2H3
InChIKeyNQTJBHBOWHJGRH-UHFFFAOYSA-N
MW872.66 g/mol
LogP12.00
Rot. Bonds21

About [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

[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 (PubChem CID 132515531) has the molecular formula C38H35F15O6 and a molecular weight of 872.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID132515531
Molecular FormulaC38H35F15O6
Molecular Weight872.66 g/mol
Exact Mass872.22
IUPAC Name[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
SMILESCCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H35F15O6/c1-3-4-5-6-8-23(2)58-28-19-13-26(14-20-28)30(54)59-29-17-11-25(12-18-29)24-9-15-27(16-10-24)56-21-7-22-57-31(55)32(39,40)33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)53/h9-20,23H,3-8,21-22H2,1-2H3
InChIKeyNQTJBHBOWHJGRH-UHFFFAOYSA-N
XLogP12.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.66
LogP ≤ 512.00
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-octan-2-yloxyphenyl) 4-[4-[6-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)hexoxy]phenyl]benzoate
CID 102420131
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560
[4-[4-(3-propanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137825
(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-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCOC(=O)C(F)(F)C(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-[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?
The InChIKey is NQTJBHBOWHJGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F15O6/c1-3-4-5-6-8-23(2)58-28-19-13-26(14-20-28)30(54)59-29-17-11-25(12-18-29)24-9-15-27(16-10-24)56-21-7-22-57-31(55)32(39,40)33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)53/h9-20,23H,3-8,21-22H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 872.66 g/mol, XLogP of 12.00, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 132515531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).