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

C36H33F2N3O10S2 — CID 148634858

IUPAC2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C36H33F2N3O10S2/c37-27-19-24(20-28(38)30(27)51-18-17-50-21-29(42)43)41-35(46)31(52-25-5-1-22(2-6-25)33(44)39-9-13-48-14-10-39)32(36(41)47)53-26-7-3-23(4-8-26)34(45)40-11-15-49-16-12-40/h1-8,19-20H,9-18,21H2,(H,42,43)
InChIKeyNIWGUONALJDFEW-UHFFFAOYSA-N
MW769.80 g/mol
LogP4.06
Rot. Bonds13

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

2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid (PubChem CID 148634858) has the molecular formula C36H33F2N3O10S2 and a molecular weight of 769.80 g/mol. Its IUPAC name is 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid
PubChem CID148634858
Molecular FormulaC36H33F2N3O10S2
Molecular Weight769.80 g/mol
Exact Mass769.16
IUPAC Name2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C36H33F2N3O10S2/c37-27-19-24(20-28(38)30(27)51-18-17-50-21-29(42)43)41-35(46)31(52-25-5-1-22(2-6-25)33(44)39-9-13-48-14-10-39)32(36(41)47)53-26-7-3-23(4-8-26)34(45)40-11-15-49-16-12-40/h1-8,19-20H,9-18,21H2,(H,42,43)
InChIKeyNIWGUONALJDFEW-UHFFFAOYSA-N
XLogP4.06
TPSA152.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid (CID 148634858) is 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid is O=C(O)COCCOc1c(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-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid?
The InChIKey is NIWGUONALJDFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N3O10S2/c37-27-19-24(20-28(38)30(27)51-18-17-50-21-29(42)43)41-35(46)31(52-25-5-1-22(2-6-25)33(44)39-9-13-48-14-10-39)32(36(41)47)53-26-7-3-23(4-8-26)34(45)40-11-15-49-16-12-40/h1-8,19-20H,9-18,21H2,(H,42,43).
What are the key properties of 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid?
2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid has a molecular weight of 769.80 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]acetic acid is sourced from PubChem (CID 148634858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).