4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol

C56H78Cl2F3N3O16S — CID 139267929

IUPAC4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol
SMILESC=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C56H78Cl2F3N3O16S/c1-44(65)13-17-68-18-19-69-20-21-70-22-23-71-24-25-72-26-27-73-28-29-74-30-31-75-32-33-76-34-35-77-36-37-78-38-39-79-40-41-80-53-43-47(54(45-2-6-48(57)7-3-45)46-4-8-49(58)9-5-46)42-51-52(10-14-62-55(51)53)63-50-11-15-64(16-12-50)81(66,67)56(59,60)61/h2-10,14,42-43,50,54,65H,1,11-13,15-41H2,(H,62,63)
InChIKeyKLAVFVBGQHYABF-UHFFFAOYSA-N
MW1209.21 g/mol
LogP8.49
Rot. Bonds46

About 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol (PubChem CID 139267929) has the molecular formula C56H78Cl2F3N3O16S and a molecular weight of 1209.21 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol
PubChem CID139267929
Molecular FormulaC56H78Cl2F3N3O16S
Molecular Weight1209.21 g/mol
Exact Mass1207.44
IUPAC Name4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol
SMILESC=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C56H78Cl2F3N3O16S/c1-44(65)13-17-68-18-19-69-20-21-70-22-23-71-24-25-72-26-27-73-28-29-74-30-31-75-32-33-76-34-35-77-36-37-78-38-39-79-40-41-80-53-43-47(54(45-2-6-48(57)7-3-45)46-4-8-49(58)9-5-46)42-51-52(10-14-62-55(51)53)63-50-11-15-64(16-12-50)81(66,67)56(59,60)61/h2-10,14,42-43,50,54,65H,1,11-13,15-41H2,(H,62,63)
InChIKeyKLAVFVBGQHYABF-UHFFFAOYSA-N
XLogP8.49
TPSA202.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds46
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.21
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol?
The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol (CID 139267929) is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol?
The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol is C=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.
What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol?
The InChIKey is KLAVFVBGQHYABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78Cl2F3N3O16S/c1-44(65)13-17-68-18-19-69-20-21-70-22-23-71-24-25-72-26-27-73-28-29-74-30-31-75-32-33-76-34-35-77-36-37-78-38-39-79-40-41-80-53-43-47(54(45-2-6-48(57)7-3-45)46-4-8-49(58)9-5-46)42-51-52(10-14-62-55(51)53)63-50-11-15-64(16-12-50)81(66,67)56(59,60)61/h2-10,14,42-43,50,54,65H,1,11-13,15-41H2,(H,62,63).
What are the key properties of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol?
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol has a molecular weight of 1209.21 g/mol, XLogP of 8.49, 46 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-1-en-2-ol is sourced from PubChem (CID 139267929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).