[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate

C44H54F2O4S2 — CID 89023117

IUPAC[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c(C(C)(C)C)c1
InChIInChI=1S/C44H54F2O4S2/c1-40(2,3)31-21-27(22-32(37(31)48)41(4,5)6)51-44(13,14)52-28-23-33(42(7,8)9)38(34(24-28)43(10,11)12)50-39(49)30-19-25(15-18-36(30)47)29-17-16-26(45)20-35(29)46/h15-24,47-48H,1-14H3
InChIKeyFXOYBEHBMNCMKE-UHFFFAOYSA-N
MW749.04 g/mol
LogP13.07
Rot. Bonds7

About [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate

[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate (PubChem CID 89023117) has the molecular formula C44H54F2O4S2 and a molecular weight of 749.04 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
PubChem CID89023117
Molecular FormulaC44H54F2O4S2
Molecular Weight749.04 g/mol
Exact Mass748.34
IUPAC Name[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c(C(C)(C)C)c1
InChIInChI=1S/C44H54F2O4S2/c1-40(2,3)31-21-27(22-32(37(31)48)41(4,5)6)51-44(13,14)52-28-23-33(42(7,8)9)38(34(24-28)43(10,11)12)50-39(49)30-19-25(15-18-36(30)47)29-17-16-26(45)20-35(29)46/h15-24,47-48H,1-14H3
InChIKeyFXOYBEHBMNCMKE-UHFFFAOYSA-N
XLogP13.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 513.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The IUPAC name of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate (CID 89023117) is [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate.
What is the SMILES notation for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The canonical SMILES for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c(C(C)(C)C)c1.
What is the InChIKey of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The InChIKey is FXOYBEHBMNCMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F2O4S2/c1-40(2,3)31-21-27(22-32(37(31)48)41(4,5)6)51-44(13,14)52-28-23-33(42(7,8)9)38(34(24-28)43(10,11)12)50-39(49)30-19-25(15-18-36(30)47)29-17-16-26(45)20-35(29)46/h15-24,47-48H,1-14H3.
What are the key properties of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate has a molecular weight of 749.04 g/mol, XLogP of 13.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate is sourced from PubChem (CID 89023117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).