3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

C23H24FNO2S — CID 110578039

IUPAC3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(CCc3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H24FNO2S/c1-14(2)28-21-20(19-10-5-15(3)13-16(19)4)22(26)25(23(21)27)12-11-17-6-8-18(24)9-7-17/h5-10,13-14H,11-12H2,1-4H3
InChIKeyNGLWHEWQHPPCCN-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.91
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110578039) has the molecular formula C23H24FNO2S and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110578039
Molecular FormulaC23H24FNO2S
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(CCc3ccc(F)cc3)C2=O)c(C)c1
InChIInChI=1S/C23H24FNO2S/c1-14(2)28-21-20(19-10-5-15(3)13-16(19)4)22(26)25(23(21)27)12-11-17-6-8-18(24)9-7-17/h5-10,13-14H,11-12H2,1-4H3
InChIKeyNGLWHEWQHPPCCN-UHFFFAOYSA-N
XLogP4.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110578039) is 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(CCc3ccc(F)cc3)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is NGLWHEWQHPPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO2S/c1-14(2)28-21-20(19-10-5-15(3)13-16(19)4)22(26)25(23(21)27)12-11-17-6-8-18(24)9-7-17/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 397.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110578039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).