2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol

C57H66F2O4 — CID 20749754

IUPAC2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)c1
InChIInChI=1S/C57H66F2O4/c1-34-22-44(36-26-38(54(3,4)5)30-39(27-36)55(6,7)8)52(60)48(24-34)46-32-42(58)16-18-50(46)62-20-15-21-63-51-19-17-43(59)33-47(51)49-25-35(2)23-45(53(49)61)37-28-40(56(9,10)11)31-41(29-37)57(12,13)14/h16-19,22-33,60-61H,15,20-21H2,1-14H3
InChIKeyPRNIHPFKIYABPK-UHFFFAOYSA-N
MW853.15 g/mol
LogP15.70
Rot. Bonds10

About 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol

2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol (PubChem CID 20749754) has the molecular formula C57H66F2O4 and a molecular weight of 853.15 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
PubChem CID20749754
Molecular FormulaC57H66F2O4
Molecular Weight853.15 g/mol
Exact Mass852.49
IUPAC Name2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
SMILESCc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)c1
InChIInChI=1S/C57H66F2O4/c1-34-22-44(36-26-38(54(3,4)5)30-39(27-36)55(6,7)8)52(60)48(24-34)46-32-42(58)16-18-50(46)62-20-15-21-63-51-19-17-43(59)33-47(51)49-25-35(2)23-45(53(49)61)37-28-40(56(9,10)11)31-41(29-37)57(12,13)14/h16-19,22-33,60-61H,15,20-21H2,1-14H3
InChIKeyPRNIHPFKIYABPK-UHFFFAOYSA-N
XLogP15.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.15
LogP ≤ 515.70
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)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol (CID 20749754) is 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol is Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c(-c2cc(F)ccc2OCCCOc2ccc(F)cc2-c2cc(C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)c1.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
The InChIKey is PRNIHPFKIYABPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66F2O4/c1-34-22-44(36-26-38(54(3,4)5)30-39(27-36)55(6,7)8)52(60)48(24-34)46-32-42(58)16-18-50(46)62-20-15-21-63-51-19-17-43(59)33-47(51)49-25-35(2)23-45(53(49)61)37-28-40(56(9,10)11)31-41(29-37)57(12,13)14/h16-19,22-33,60-61H,15,20-21H2,1-14H3.
What are the key properties of 2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol?
2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol has a molecular weight of 853.15 g/mol, XLogP of 15.70, 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)-2-hydroxy-5-methylphenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol is sourced from PubChem (CID 20749754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).