[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate

C46H60F2O5S2 — CID 91156523

IUPAC[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate
SMILESCC=C(C(F)=CCF)c1ccc(OC(C)=O)c(C(=O)Oc2c(C(C)(C)C)cc(SC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2C(C)(C)C)c1
InChIInChI=1S/C46H60F2O5S2/c1-17-31(37(48)20-21-47)28-18-19-38(52-27(2)49)32(22-28)41(51)53-40-35(44(9,10)11)25-30(26-36(40)45(12,13)14)55-46(15,16)54-29-23-33(42(3,4)5)39(50)34(24-29)43(6,7)8/h17-20,22-26,50H,21H2,1-16H3
InChIKeyWQICZJVEVMQOJN-UHFFFAOYSA-N
MW795.11 g/mol
LogP13.57
Rot. Bonds10

About [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate

[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate (PubChem CID 91156523) has the molecular formula C46H60F2O5S2 and a molecular weight of 795.11 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate
PubChem CID91156523
Molecular FormulaC46H60F2O5S2
Molecular Weight795.11 g/mol
Exact Mass794.39
IUPAC Name[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate
SMILESCC=C(C(F)=CCF)c1ccc(OC(C)=O)c(C(=O)Oc2c(C(C)(C)C)cc(SC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2C(C)(C)C)c1
InChIInChI=1S/C46H60F2O5S2/c1-17-31(37(48)20-21-47)28-18-19-38(52-27(2)49)32(22-28)41(51)53-40-35(44(9,10)11)25-30(26-36(40)45(12,13)14)55-46(15,16)54-29-23-33(42(3,4)5)39(50)34(24-29)43(6,7)8/h17-20,22-26,50H,21H2,1-16H3
InChIKeyWQICZJVEVMQOJN-UHFFFAOYSA-N
XLogP13.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.11
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate 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] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate?
The IUPAC name of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate (CID 91156523) is [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate.
What is the SMILES notation for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate?
The canonical SMILES for [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate is CC=C(C(F)=CCF)c1ccc(OC(C)=O)c(C(=O)Oc2c(C(C)(C)C)cc(SC(C)(C)Sc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2C(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] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate?
The InChIKey is WQICZJVEVMQOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60F2O5S2/c1-17-31(37(48)20-21-47)28-18-19-38(52-27(2)49)32(22-28)41(51)53-40-35(44(9,10)11)25-30(26-36(40)45(12,13)14)55-46(15,16)54-29-23-33(42(3,4)5)39(50)34(24-29)43(6,7)8/h17-20,22-26,50H,21H2,1-16H3.
What are the key properties of [2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate?
[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate has a molecular weight of 795.11 g/mol, XLogP of 13.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2-acetyloxy-5-(4,6-difluorohexa-2,4-dien-3-yl)benzoate is sourced from PubChem (CID 91156523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).