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

C41H42F3N3O12S2 — CID 153301243

IUPAC2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C41H42F3N3O12S2/c42-41(43,44)32-25-29(5-10-33(32)59-24-23-57-20-19-56-21-22-58-26-34(48)49)47-39(52)35(60-30-6-1-27(2-7-30)37(50)45-11-15-54-16-12-45)36(40(47)53)61-31-8-3-28(4-9-31)38(51)46-13-17-55-18-14-46/h1-10,25H,11-24,26H2,(H,48,49)
InChIKeyCAWZVTZWQMBNCD-UHFFFAOYSA-N
MW889.92 g/mol
LogP4.83
Rot. Bonds19

About 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)phenoxy]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-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 153301243) has the molecular formula C41H42F3N3O12S2 and a molecular weight of 889.92 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-(trifluoromethyl)phenoxy]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-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID153301243
Molecular FormulaC41H42F3N3O12S2
Molecular Weight889.92 g/mol
Exact Mass889.22
IUPAC Name2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C41H42F3N3O12S2/c42-41(43,44)32-25-29(5-10-33(32)59-24-23-57-20-19-56-21-22-58-26-34(48)49)47-39(52)35(60-30-6-1-27(2-7-30)37(50)45-11-15-54-16-12-45)36(40(47)53)61-31-8-3-28(4-9-31)38(51)46-13-17-55-18-14-46/h1-10,25H,11-24,26H2,(H,48,49)
InChIKeyCAWZVTZWQMBNCD-UHFFFAOYSA-N
XLogP4.83
TPSA170.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.92
LogP ≤ 54.83
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-(trifluoromethyl)phenoxy]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-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 153301243) is 2-[2-[2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)phenoxy]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-(trifluoromethyl)phenoxy]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-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1C(F)(F)F.
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-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is CAWZVTZWQMBNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N3O12S2/c42-41(43,44)32-25-29(5-10-33(32)59-24-23-57-20-19-56-21-22-58-26-34(48)49)47-39(52)35(60-30-6-1-27(2-7-30)37(50)45-11-15-54-16-12-45)36(40(47)53)61-31-8-3-28(4-9-31)38(51)46-13-17-55-18-14-46/h1-10,25H,11-24,26H2,(H,48,49).
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-(trifluoromethyl)phenoxy]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-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 889.92 g/mol, XLogP of 4.83, 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-(trifluoromethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 153301243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).