4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one

C47H73N3O16S — CID 165059052

IUPAC4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one
SMILESCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c2cccc(C(=O)CCS(=O)(=O)c3ccc(C)cc3)c2)nn1
InChIInChI=1S/C47H73N3O16S/c1-3-50-39-44(48-49-50)40-66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-26-25-60-24-23-59-22-21-58-20-19-57-18-17-56-16-15-55-14-5-8-46(51)42-6-4-7-43(38-42)47(52)13-37-67(53,54)45-11-9-41(2)10-12-45/h4,6-7,9-12,38-39H,3,5,8,13-37,40H2,1-2H3
InChIKeyBXRMEUKVVPYUFW-UHFFFAOYSA-N
MW968.17 g/mol
LogP4.02
Rot. Bonds46

About 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one (PubChem CID 165059052) has the molecular formula C47H73N3O16S and a molecular weight of 968.17 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one
PubChem CID165059052
Molecular FormulaC47H73N3O16S
Molecular Weight968.17 g/mol
Exact Mass967.47
IUPAC Name4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one
SMILESCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c2cccc(C(=O)CCS(=O)(=O)c3ccc(C)cc3)c2)nn1
InChIInChI=1S/C47H73N3O16S/c1-3-50-39-44(48-49-50)40-66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-26-25-60-24-23-59-22-21-58-20-19-57-18-17-56-16-15-55-14-5-8-46(51)42-6-4-7-43(38-42)47(52)13-37-67(53,54)45-11-9-41(2)10-12-45/h4,6-7,9-12,38-39H,3,5,8,13-37,40H2,1-2H3
InChIKeyBXRMEUKVVPYUFW-UHFFFAOYSA-N
XLogP4.02
TPSA209.75 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds46
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one 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-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one?
The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one (CID 165059052) is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one?
The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one is CCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c2cccc(C(=O)CCS(=O)(=O)c3ccc(C)cc3)c2)nn1.
What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one?
The InChIKey is BXRMEUKVVPYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H73N3O16S/c1-3-50-39-44(48-49-50)40-66-36-35-65-34-33-64-32-31-63-30-29-62-28-27-61-26-25-60-24-23-59-22-21-58-20-19-57-18-17-56-16-15-55-14-5-8-46(51)42-6-4-7-43(38-42)47(52)13-37-67(53,54)45-11-9-41(2)10-12-45/h4,6-7,9-12,38-39H,3,5,8,13-37,40H2,1-2H3.
What are the key properties of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one?
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one has a molecular weight of 968.17 g/mol, XLogP of 4.02, 46 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-ethyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]butan-1-one is sourced from PubChem (CID 165059052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).