3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

C19H13F4NO4S — CID 110542901

IUPAC3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(F)cc2)C(=O)N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H13F4NO4S/c20-12-6-4-11(5-7-12)15-16(29-9-8-25)18(27)24(17(15)26)13-2-1-3-14(10-13)28-19(21,22)23/h1-7,10,25H,8-9H2
InChIKeyTXEKTMCITDOFNF-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.73
Rot. Bonds6

About 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110542901) has the molecular formula C19H13F4NO4S and a molecular weight of 427.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110542901
Molecular FormulaC19H13F4NO4S
Molecular Weight427.38 g/mol
Exact Mass427.05
IUPAC Name3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(F)cc2)C(=O)N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H13F4NO4S/c20-12-6-4-11(5-7-12)15-16(29-9-8-25)18(27)24(17(15)26)13-2-1-3-14(10-13)28-19(21,22)23/h1-7,10,25H,8-9H2
InChIKeyTXEKTMCITDOFNF-UHFFFAOYSA-N
XLogP3.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110544601
3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555671
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110545945
3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573499
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586648
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
3-hydroxy-4-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110581944

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110542901) is 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccc(F)cc2)C(=O)N1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is TXEKTMCITDOFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO4S/c20-12-6-4-11(5-7-12)15-16(29-9-8-25)18(27)24(17(15)26)13-2-1-3-14(10-13)28-19(21,22)23/h1-7,10,25H,8-9H2.
What are the key properties of 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 427.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110542901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).