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

C23H18FNO4S — CID 110547260

IUPAC3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C23H18FNO4S/c1-2-28-18-10-8-15(9-11-18)20-21(30-14-19-7-4-12-29-19)23(27)25(22(20)26)17-6-3-5-16(24)13-17/h3-13H,2,14H2,1H3
InChIKeyKHGCYPWIZOUPTE-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.04
Rot. Bonds7

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

3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110547260) has the molecular formula C23H18FNO4S and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110547260
Molecular FormulaC23H18FNO4S
Molecular Weight423.47 g/mol
Exact Mass423.09
IUPAC Name3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C23H18FNO4S/c1-2-28-18-10-8-15(9-11-18)20-21(30-14-19-7-4-12-29-19)23(27)25(22(20)26)17-6-3-5-16(24)13-17/h3-13H,2,14H2,1H3
InChIKeyKHGCYPWIZOUPTE-UHFFFAOYSA-N
XLogP5.04
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576324
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110547781
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557696
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551675
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544767
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573497
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575996
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557209
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576269

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110547260) is 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is KHGCYPWIZOUPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4S/c1-2-28-18-10-8-15(9-11-18)20-21(30-14-19-7-4-12-29-19)23(27)25(22(20)26)17-6-3-5-16(24)13-17/h3-13H,2,14H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 423.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).