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

C23H16F3NO3S — CID 110573497

IUPAC3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C23H16F3NO3S/c1-14-7-9-15(10-8-14)19-20(31-13-18-6-3-11-30-18)22(29)27(21(19)28)17-5-2-4-16(12-17)23(24,25)26/h2-12H,13H2,1H3
InChIKeyOFRYLLQNRRTEBT-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.82
Rot. Bonds5

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

3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110573497) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110573497
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C23H16F3NO3S/c1-14-7-9-15(10-8-14)19-20(31-13-18-6-3-11-30-18)22(29)27(21(19)28)17-5-2-4-16(12-17)23(24,25)26/h2-12H,13H2,1H3
InChIKeyOFRYLLQNRRTEBT-UHFFFAOYSA-N
XLogP5.82
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110573497) is 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is OFRYLLQNRRTEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c1-14-7-9-15(10-8-14)19-20(31-13-18-6-3-11-30-18)22(29)27(21(19)28)17-5-2-4-16(12-17)23(24,25)26/h2-12H,13H2,1H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 443.45 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110573497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).