1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione

C46H64N2O7S2 — CID 102065321

IUPAC1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(OCCCCCCCCCCCSCCOCCSCCCCCCCCCCCOc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C46H64N2O7S2/c49-43-27-28-44(50)47(43)39-19-23-41(24-20-39)54-31-15-11-7-3-1-5-9-13-17-35-56-37-33-53-34-38-57-36-18-14-10-6-2-4-8-12-16-32-55-42-25-21-40(22-26-42)48-45(51)29-30-46(48)52/h19-30H,1-18,31-38H2
InChIKeyYJVKNJQAYHFPOJ-UHFFFAOYSA-N
MW821.16 g/mol
LogP10.51
Rot. Bonds34

About 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione

1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione (PubChem CID 102065321) has the molecular formula C46H64N2O7S2 and a molecular weight of 821.16 g/mol. Its IUPAC name is 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione
PubChem CID102065321
Molecular FormulaC46H64N2O7S2
Molecular Weight821.16 g/mol
Exact Mass820.42
IUPAC Name1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(OCCCCCCCCCCCSCCOCCSCCCCCCCCCCCOc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C46H64N2O7S2/c49-43-27-28-44(50)47(43)39-19-23-41(24-20-39)54-31-15-11-7-3-1-5-9-13-17-35-56-37-33-53-34-38-57-36-18-14-10-6-2-4-8-12-16-32-55-42-25-21-40(22-26-42)48-45(51)29-30-46(48)52/h19-30H,1-18,31-38H2
InChIKeyYJVKNJQAYHFPOJ-UHFFFAOYSA-N
XLogP10.51
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.16
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]pyrrole-2,5-dione
CID 102065319
2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol
CID 164732329
1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
CID 59434344
1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
CID 121001040
1-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 19737566
6,13-bis(4-octoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 122373774
(Z)-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3-[4-(3-sulfanylpropoxy)phenyl]prop-2-enenitrile
CID 177314227
1-[4-[[[[[4-(2,5-dioxopyrrol-1-yl)phenoxy]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxyphenyl]pyrrole-2,5-dione
CID 102277992
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
bis(1-[4-(4-hydroxyphenoxy)phenyl]pyrrole-2,5-dione);propane
CID 158451070
1-[4-[[2,4,4,6,6-pentakis[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]pyrrole-2,5-dione
CID 132596191
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione (CID 102065321) is 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(OCCCCCCCCCCCSCCOCCSCCCCCCCCCCCOc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is YJVKNJQAYHFPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2O7S2/c49-43-27-28-44(50)47(43)39-19-23-41(24-20-39)54-31-15-11-7-3-1-5-9-13-17-35-56-37-33-53-34-38-57-36-18-14-10-6-2-4-8-12-16-32-55-42-25-21-40(22-26-42)48-45(51)29-30-46(48)52/h19-30H,1-18,31-38H2.
What are the key properties of 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione?
1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 821.16 g/mol, XLogP of 10.51, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 102065321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).