2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol

C55H62F2O4 — CID 20749757

IUPAC2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol
SMILESCC(C)(C)c1cc(-c2cc(F)cc(-c3ccccc3OCCCOc3ccccc3-c3cc(F)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3O)c2O)cc(C(C)(C)C)c1
InChIInChI=1S/C55H62F2O4/c1-52(2,3)36-24-34(25-37(28-36)53(4,5)6)44-30-40(56)32-46(50(44)58)42-18-13-15-20-48(42)60-22-17-23-61-49-21-16-14-19-43(49)47-33-41(57)31-45(51(47)59)35-26-38(54(7,8)9)29-39(27-35)55(10,11)12/h13-16,18-21,24-33,58-59H,17,22-23H2,1-12H3
InChIKeyMXAUMQWQGLROQB-UHFFFAOYSA-N
MW825.09 g/mol
LogP15.08
Rot. Bonds10

About 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol

2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol (PubChem CID 20749757) has the molecular formula C55H62F2O4 and a molecular weight of 825.09 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol
PubChem CID20749757
Molecular FormulaC55H62F2O4
Molecular Weight825.09 g/mol
Exact Mass824.46
IUPAC Name2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol
SMILESCC(C)(C)c1cc(-c2cc(F)cc(-c3ccccc3OCCCOc3ccccc3-c3cc(F)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3O)c2O)cc(C(C)(C)C)c1
InChIInChI=1S/C55H62F2O4/c1-52(2,3)36-24-34(25-37(28-36)53(4,5)6)44-30-40(56)32-46(50(44)58)42-18-13-15-20-48(42)60-22-17-23-61-49-21-16-14-19-43(49)47-33-41(57)31-45(51(47)59)35-26-38(54(7,8)9)29-39(27-35)55(10,11)12/h13-16,18-21,24-33,58-59H,17,22-23H2,1-12H3
InChIKeyMXAUMQWQGLROQB-UHFFFAOYSA-N
XLogP15.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.09
LogP ≤ 515.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol (CID 20749757) is 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol is CC(C)(C)c1cc(-c2cc(F)cc(-c3ccccc3OCCCOc3ccccc3-c3cc(F)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3O)c2O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol?
The InChIKey is MXAUMQWQGLROQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62F2O4/c1-52(2,3)36-24-34(25-37(28-36)53(4,5)6)44-30-40(56)32-46(50(44)58)42-18-13-15-20-48(42)60-22-17-23-61-49-21-16-14-19-43(49)47-33-41(57)31-45(51(47)59)35-26-38(54(7,8)9)29-39(27-35)55(10,11)12/h13-16,18-21,24-33,58-59H,17,22-23H2,1-12H3.
What are the key properties of 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol?
2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol has a molecular weight of 825.09 g/mol, XLogP of 15.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluorophenol is sourced from PubChem (CID 20749757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).