3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol

C56H50O10S2 — CID 20521058

IUPAC3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol
SMILESCCC(O)(C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5cccc(C#CC(O)(CC)CC)c5)cc4)cc3)cc2)cc1)CC
InChIInChI=1S/C56H50O10S2/c1-5-55(57,6-2)38-36-41-20-22-47(23-21-41)65-51-16-9-11-18-53(51)67(59,60)49-32-28-45(29-33-49)63-43-24-26-44(27-25-43)64-46-30-34-50(35-31-46)68(61,62)54-19-12-10-17-52(54)66-48-15-13-14-42(40-48)37-39-56(58,7-3)8-4/h9-35,40,57-58H,5-8H2,1-4H3
InChIKeyGTMHQBCJCXOFBC-UHFFFAOYSA-N
MW947.14 g/mol
LogP12.33
Rot. Bonds16

About 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol

3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol (PubChem CID 20521058) has the molecular formula C56H50O10S2 and a molecular weight of 947.14 g/mol. Its IUPAC name is 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol.

Molecular Properties

Compound Name3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol
PubChem CID20521058
Molecular FormulaC56H50O10S2
Molecular Weight947.14 g/mol
Exact Mass946.28
IUPAC Name3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol
SMILESCCC(O)(C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5cccc(C#CC(O)(CC)CC)c5)cc4)cc3)cc2)cc1)CC
InChIInChI=1S/C56H50O10S2/c1-5-55(57,6-2)38-36-41-20-22-47(23-21-41)65-51-16-9-11-18-53(51)67(59,60)49-32-28-45(29-33-49)63-43-24-26-44(27-25-43)64-46-30-34-50(35-31-46)68(61,62)54-19-12-10-17-52(54)66-48-15-13-14-42(40-48)37-39-56(58,7-3)8-4/h9-35,40,57-58H,5-8H2,1-4H3
InChIKeyGTMHQBCJCXOFBC-UHFFFAOYSA-N
XLogP12.33
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.14
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?
The IUPAC name of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol (CID 20521058) is 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol.
What is the SMILES notation for 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?
The canonical SMILES for 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol is CCC(O)(C#Cc1ccc(Oc2ccccc2S(=O)(=O)c2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccccc5Oc5cccc(C#CC(O)(CC)CC)c5)cc4)cc3)cc2)cc1)CC.
What is the InChIKey of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?
The InChIKey is GTMHQBCJCXOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50O10S2/c1-5-55(57,6-2)38-36-41-20-22-47(23-21-41)65-51-16-9-11-18-53(51)67(59,60)49-32-28-45(29-33-49)63-43-24-26-44(27-25-43)64-46-30-34-50(35-31-46)68(61,62)54-19-12-10-17-52(54)66-48-15-13-14-42(40-48)37-39-56(58,7-3)8-4/h9-35,40,57-58H,5-8H2,1-4H3.
What are the key properties of 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol?
3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol has a molecular weight of 947.14 g/mol, XLogP of 12.33, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol is sourced from PubChem (CID 20521058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).