2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol

C41H32F4O4 — CID 20749751

IUPAC2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)cc(F)c2)c(O)c(-c2ccccc2OCCCOc2ccccc2-c2cc(C)cc(-c3cc(F)cc(F)c3)c2O)c1
InChIInChI=1S/C41H32F4O4/c1-24-14-34(26-18-28(42)22-29(43)19-26)40(46)36(16-24)32-8-3-5-10-38(32)48-12-7-13-49-39-11-6-4-9-33(39)37-17-25(2)15-35(41(37)47)27-20-30(44)23-31(45)21-27/h3-6,8-11,14-23,46-47H,7,12-13H2,1-2H3
InChIKeyJJLYRUZRJPXQBQ-UHFFFAOYSA-N
MW664.70 g/mol
LogP10.79
Rot. Bonds10

About 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol

2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol (PubChem CID 20749751) has the molecular formula C41H32F4O4 and a molecular weight of 664.70 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol
PubChem CID20749751
Molecular FormulaC41H32F4O4
Molecular Weight664.70 g/mol
Exact Mass664.22
IUPAC Name2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)cc(F)c2)c(O)c(-c2ccccc2OCCCOc2ccccc2-c2cc(C)cc(-c3cc(F)cc(F)c3)c2O)c1
InChIInChI=1S/C41H32F4O4/c1-24-14-34(26-18-28(42)22-29(43)19-26)40(46)36(16-24)32-8-3-5-10-38(32)48-12-7-13-49-39-11-6-4-9-33(39)37-17-25(2)15-35(41(37)47)27-20-30(44)23-31(45)21-27/h3-6,8-11,14-23,46-47H,7,12-13H2,1-2H3
InChIKeyJJLYRUZRJPXQBQ-UHFFFAOYSA-N
XLogP10.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 510.79
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-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?
The IUPAC name of 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol (CID 20749751) is 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol.
What is the SMILES notation for 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?
The canonical SMILES for 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol is Cc1cc(-c2cc(F)cc(F)c2)c(O)c(-c2ccccc2OCCCOc2ccccc2-c2cc(C)cc(-c3cc(F)cc(F)c3)c2O)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?
The InChIKey is JJLYRUZRJPXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F4O4/c1-24-14-34(26-18-28(42)22-29(43)19-26)40(46)36(16-24)32-8-3-5-10-38(32)48-12-7-13-49-39-11-6-4-9-33(39)37-17-25(2)15-35(41(37)47)27-20-30(44)23-31(45)21-27/h3-6,8-11,14-23,46-47H,7,12-13H2,1-2H3.
What are the key properties of 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol?
2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol has a molecular weight of 664.70 g/mol, XLogP of 10.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-6-[2-[3-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol is sourced from PubChem (CID 20749751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).