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

C42H34F4O4 — CID 20749752

IUPAC2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)cc(F)c2)c(O)c(-c2ccccc2OCCCCOc2ccccc2-c2cc(C)cc(-c3cc(F)cc(F)c3)c2O)c1
InChIInChI=1S/C42H34F4O4/c1-25-15-35(27-19-29(43)23-30(44)20-27)41(47)37(17-25)33-9-3-5-11-39(33)49-13-7-8-14-50-40-12-6-4-10-34(40)38-18-26(2)16-36(42(38)48)28-21-31(45)24-32(46)22-28/h3-6,9-12,15-24,47-48H,7-8,13-14H2,1-2H3
InChIKeyGXZAENGYUQUMGJ-UHFFFAOYSA-N
MW678.72 g/mol
LogP11.18
Rot. Bonds11

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

2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol (PubChem CID 20749752) has the molecular formula C42H34F4O4 and a molecular weight of 678.72 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol
PubChem CID20749752
Molecular FormulaC42H34F4O4
Molecular Weight678.72 g/mol
Exact Mass678.24
IUPAC Name2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)cc(F)c2)c(O)c(-c2ccccc2OCCCCOc2ccccc2-c2cc(C)cc(-c3cc(F)cc(F)c3)c2O)c1
InChIInChI=1S/C42H34F4O4/c1-25-15-35(27-19-29(43)23-30(44)20-27)41(47)37(17-25)33-9-3-5-11-39(33)49-13-7-8-14-50-40-12-6-4-10-34(40)38-18-26(2)16-36(42(38)48)28-21-31(45)24-32(46)22-28/h3-6,9-12,15-24,47-48H,7-8,13-14H2,1-2H3
InChIKeyGXZAENGYUQUMGJ-UHFFFAOYSA-N
XLogP11.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 511.18
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-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol?
The IUPAC name of 2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol (CID 20749752) is 2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol.
What is the SMILES notation for 2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol?
The canonical SMILES for 2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol is Cc1cc(-c2cc(F)cc(F)c2)c(O)c(-c2ccccc2OCCCCOc2ccccc2-c2cc(C)cc(-c3cc(F)cc(F)c3)c2O)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol?
The InChIKey is GXZAENGYUQUMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F4O4/c1-25-15-35(27-19-29(43)23-30(44)20-27)41(47)37(17-25)33-9-3-5-11-39(33)49-13-7-8-14-50-40-12-6-4-10-34(40)38-18-26(2)16-36(42(38)48)28-21-31(45)24-32(46)22-28/h3-6,9-12,15-24,47-48H,7-8,13-14H2,1-2H3.
What are the key properties of 2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol?
2-(3,5-difluorophenyl)-6-[2-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol has a molecular weight of 678.72 g/mol, XLogP of 11.18, 11 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-[4-[2-[3-(3,5-difluorophenyl)-2-hydroxy-5-methylphenyl]phenoxy]butoxy]phenyl]-4-methylphenol is sourced from PubChem (CID 20749752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).