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

C37H34F3N3O10S2 — CID 148828661

IUPAC2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C37H34F3N3O10S2/c38-37(39,40)28-21-25(53-20-19-52-22-30(44)45)5-10-29(28)43-35(48)31(54-26-6-1-23(2-7-26)33(46)41-11-15-50-16-12-41)32(36(43)49)55-27-8-3-24(4-9-27)34(47)42-13-17-51-18-14-42/h1-10,21H,11-20,22H2,(H,44,45)
InChIKeyOTFYAHAOXFGJEY-UHFFFAOYSA-N
MW801.82 g/mol
LogP4.80
Rot. Bonds13

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

2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid (PubChem CID 148828661) has the molecular formula C37H34F3N3O10S2 and a molecular weight of 801.82 g/mol. Its IUPAC name is 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid
PubChem CID148828661
Molecular FormulaC37H34F3N3O10S2
Molecular Weight801.82 g/mol
Exact Mass801.16
IUPAC Name2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C37H34F3N3O10S2/c38-37(39,40)28-21-25(53-20-19-52-22-30(44)45)5-10-29(28)43-35(48)31(54-26-6-1-23(2-7-26)33(46)41-11-15-50-16-12-41)32(36(43)49)55-27-8-3-24(4-9-27)34(47)42-13-17-51-18-14-42/h1-10,21H,11-20,22H2,(H,44,45)
InChIKeyOTFYAHAOXFGJEY-UHFFFAOYSA-N
XLogP4.80
TPSA152.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.82
LogP ≤ 54.80
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]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid (CID 148828661) is 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]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]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid is O=C(O)COCCOc1ccc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid?
The InChIKey is OTFYAHAOXFGJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O10S2/c38-37(39,40)28-21-25(53-20-19-52-22-30(44)45)5-10-29(28)43-35(48)31(54-26-6-1-23(2-7-26)33(46)41-11-15-50-16-12-41)32(36(43)49)55-27-8-3-24(4-9-27)34(47)42-13-17-51-18-14-42/h1-10,21H,11-20,22H2,(H,44,45).
What are the key properties of 2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid?
2-[2-[4-[3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]-2,5-dioxopyrrol-1-yl]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid has a molecular weight of 801.82 g/mol, XLogP of 4.80, 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]-3-(trifluoromethyl)phenoxy]ethoxy]acetic acid is sourced from PubChem (CID 148828661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).