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

C21H13FN2O5S — CID 110542043

IUPAC1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O5S/c22-14-5-9-15(10-6-14)23-20(25)18(13-3-7-16(8-4-13)24(27)28)19(21(23)26)30-12-17-2-1-11-29-17/h1-11H,12H2
InChIKeyYGQWMXQHCWJGBK-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.54
Rot. Bonds6

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

1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542043) has the molecular formula C21H13FN2O5S and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542043
Molecular FormulaC21H13FN2O5S
Molecular Weight424.41 g/mol
Exact Mass424.05
IUPAC Name1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C21H13FN2O5S/c22-14-5-9-15(10-6-14)23-20(25)18(13-3-7-16(8-4-13)24(27)28)19(21(23)26)30-12-17-2-1-11-29-17/h1-11H,12H2
InChIKeyYGQWMXQHCWJGBK-UHFFFAOYSA-N
XLogP4.54
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542445
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587
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-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-(3-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573302
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
1-(3-chloro-4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110561079

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542043) is 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is YGQWMXQHCWJGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O5S/c22-14-5-9-15(10-6-14)23-20(25)18(13-3-7-16(8-4-13)24(27)28)19(21(23)26)30-12-17-2-1-11-29-17/h1-11H,12H2.
What are the key properties of 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 424.41 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).