3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione

C21H22FNO3S — CID 110544255

IUPAC3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H22FNO3S/c1-2-3-4-5-12-23-20(24)18(15-8-10-16(22)11-9-15)19(21(23)25)27-14-17-7-6-13-26-17/h6-11,13H,2-5,12,14H2,1H3
InChIKeyOVFQVTACIWSUNB-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.01
Rot. Bonds9

About 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione

3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione (PubChem CID 110544255) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
PubChem CID110544255
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H22FNO3S/c1-2-3-4-5-12-23-20(24)18(15-8-10-16(22)11-9-15)19(21(23)25)27-14-17-7-6-13-26-17/h6-11,13H,2-5,12,14H2,1H3
InChIKeyOVFQVTACIWSUNB-UHFFFAOYSA-N
XLogP5.01
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110543351
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560210
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione (CID 110544255) is 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione is CCCCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione?
The InChIKey is OVFQVTACIWSUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-2-3-4-5-12-23-20(24)18(15-8-10-16(22)11-9-15)19(21(23)25)27-14-17-7-6-13-26-17/h6-11,13H,2-5,12,14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione?
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione has a molecular weight of 387.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione is sourced from PubChem (CID 110544255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).