(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate

C33H27F5O4 — CID 102125037

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
SMILESC=Cc1ccc(OCCCCCCOc2ccc(-c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C33H27F5O4/c1-2-21-7-15-25(16-8-21)40-19-5-3-4-6-20-41-26-17-13-23(14-18-26)22-9-11-24(12-10-22)33(39)42-32-30(37)28(35)27(34)29(36)31(32)38/h2,7-18H,1,3-6,19-20H2
InChIKeyYFFZLXHMSORADT-UHFFFAOYSA-N
MW582.56 g/mol
LogP8.93
Rot. Bonds13

About (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate

(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate (PubChem CID 102125037) has the molecular formula C33H27F5O4 and a molecular weight of 582.56 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
PubChem CID102125037
Molecular FormulaC33H27F5O4
Molecular Weight582.56 g/mol
Exact Mass582.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
SMILESC=Cc1ccc(OCCCCCCOc2ccc(-c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C33H27F5O4/c1-2-21-7-15-25(16-8-21)40-19-5-3-4-6-20-41-26-17-13-23(14-18-26)22-9-11-24(12-10-22)33(39)42-32-30(37)28(35)27(34)29(36)31(32)38/h2,7-18H,1,3-6,19-20H2
InChIKeyYFFZLXHMSORADT-UHFFFAOYSA-N
XLogP8.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate (CID 102125037) is (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate is C=Cc1ccc(OCCCCCCOc2ccc(-c3ccc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc3)cc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
The InChIKey is YFFZLXHMSORADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5O4/c1-2-21-7-15-25(16-8-21)40-19-5-3-4-6-20-41-26-17-13-23(14-18-26)22-9-11-24(12-10-22)33(39)42-32-30(37)28(35)27(34)29(36)31(32)38/h2,7-18H,1,3-6,19-20H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate has a molecular weight of 582.56 g/mol, XLogP of 8.93, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate is sourced from PubChem (CID 102125037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).