3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C20H16F3NO3S — CID 110573499

IUPAC3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H16F3NO3S/c1-12-5-7-13(8-6-12)16-17(28-10-9-25)19(27)24(18(16)26)15-4-2-3-14(11-15)20(21,22)23/h2-8,11,25H,9-10H2,1H3
InChIKeyXOAVLPJDDXEBNM-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.02
Rot. Bonds5

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

3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110573499) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110573499
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H16F3NO3S/c1-12-5-7-13(8-6-12)16-17(28-10-9-25)19(27)24(18(16)26)15-4-2-3-14(11-15)20(21,22)23/h2-8,11,25H,9-10H2,1H3
InChIKeyXOAVLPJDDXEBNM-UHFFFAOYSA-N
XLogP4.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542901
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110549823
3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555671
1-(3-bromophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110544601
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110545945
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110573499) is 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is Cc1ccc(C2=C(SCCO)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is XOAVLPJDDXEBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-12-5-7-13(8-6-12)16-17(28-10-9-25)19(27)24(18(16)26)15-4-2-3-14(11-15)20(21,22)23/h2-8,11,25H,9-10H2,1H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 407.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110573499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).