1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C21H19F2NO3S — CID 110577792

IUPAC1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCC)C(=O)N(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C21H19F2NO3S/c1-3-11-27-15-8-5-13(6-9-15)18-19(28-4-2)21(26)24(20(18)25)17-12-14(22)7-10-16(17)23/h5-10,12H,3-4,11H2,1-2H3
InChIKeyVORSWYWCUKIURF-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.79
Rot. Bonds7

About 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577792) has the molecular formula C21H19F2NO3S and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577792
Molecular FormulaC21H19F2NO3S
Molecular Weight403.45 g/mol
Exact Mass403.11
IUPAC Name1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCC)C(=O)N(c3cc(F)ccc3F)C2=O)cc1
InChIInChI=1S/C21H19F2NO3S/c1-3-11-27-15-8-5-13(6-9-15)18-19(28-4-2)21(26)24(20(18)25)17-12-14(22)7-10-16(17)23/h5-10,12H,3-4,11H2,1-2H3
InChIKeyVORSWYWCUKIURF-UHFFFAOYSA-N
XLogP4.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.79
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

1-(2,5-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577795
N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563765
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110571426
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544849
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
1-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545361
4-[3-ethylsulfanyl-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzonitrile
CID 110577700
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
3-ethylsulfanyl-1-(2-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573553

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577792) is 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SCC)C(=O)N(c3cc(F)ccc3F)C2=O)cc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is VORSWYWCUKIURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3S/c1-3-11-27-15-8-5-13(6-9-15)18-19(28-4-2)21(26)24(20(18)25)17-12-14(22)7-10-16(17)23/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 403.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).