2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid

C40H41F2N3O12S2 — CID 153301231

IUPAC2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C40H41F2N3O12S2/c41-31-23-28(24-32(42)34(31)57-22-21-55-18-17-54-19-20-56-25-33(46)47)45-39(50)35(58-29-5-1-26(2-6-29)37(48)43-9-13-52-14-10-43)36(40(45)51)59-30-7-3-27(4-8-30)38(49)44-11-15-53-16-12-44/h1-8,23-24H,9-22,25H2,(H,46,47)
InChIKeyWXCDVBBAYBLRSJ-UHFFFAOYSA-N
MW857.91 g/mol
LogP4.09
Rot. Bonds19

About 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 153301231) has the molecular formula C40H41F2N3O12S2 and a molecular weight of 857.91 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID153301231
Molecular FormulaC40H41F2N3O12S2
Molecular Weight857.91 g/mol
Exact Mass857.21
IUPAC Name2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C40H41F2N3O12S2/c41-31-23-28(24-32(42)34(31)57-22-21-55-18-17-54-19-20-56-25-33(46)47)45-39(50)35(58-29-5-1-26(2-6-29)37(48)43-9-13-52-14-10-43)36(40(45)51)59-30-7-3-27(4-8-30)38(49)44-11-15-53-16-12-44/h1-8,23-24H,9-22,25H2,(H,46,47)
InChIKeyWXCDVBBAYBLRSJ-UHFFFAOYSA-N
XLogP4.09
TPSA170.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 153301231) is 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F.
What is the InChIKey of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is WXCDVBBAYBLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N3O12S2/c41-31-23-28(24-32(42)34(31)57-22-21-55-18-17-54-19-20-56-25-33(46)47)45-39(50)35(58-29-5-1-26(2-6-29)37(48)43-9-13-52-14-10-43)36(40(45)51)59-30-7-3-27(4-8-30)38(49)44-11-15-53-16-12-44/h1-8,23-24H,9-22,25H2,(H,46,47).
What are the key properties of 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 857.91 g/mol, XLogP of 4.09, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 153301231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).