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

C24H18F3NO3S — CID 110579459

IUPAC3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)c1
InChIInChI=1S/C24H18F3NO3S/c1-14-8-9-19(15(2)11-14)20-21(32-13-18-7-4-10-31-18)23(30)28(22(20)29)17-6-3-5-16(12-17)24(25,26)27/h3-12H,13H2,1-2H3
InChIKeyOHTJOBOBOYNKGN-UHFFFAOYSA-N
MW457.47 g/mol
LogP6.13
Rot. Bonds5

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

3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110579459) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110579459
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Name3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)c1
InChIInChI=1S/C24H18F3NO3S/c1-14-8-9-19(15(2)11-14)20-21(32-13-18-7-4-10-31-18)23(30)28(22(20)29)17-6-3-5-16(12-17)24(25,26)27/h3-12H,13H2,1-2H3
InChIKeyOHTJOBOBOYNKGN-UHFFFAOYSA-N
XLogP6.13
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557696
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110579296
3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542445
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578268
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(2,4-dimethylphenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579448

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110579459) is 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is OHTJOBOBOYNKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c1-14-8-9-19(15(2)11-14)20-21(32-13-18-7-4-10-31-18)23(30)28(22(20)29)17-6-3-5-16(12-17)24(25,26)27/h3-12H,13H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 457.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110579459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).