1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

C20H17F2NO3S — CID 110580543

IUPAC1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(c3cc(F)ccc3F)C2=O)c(C)c1
InChIInChI=1S/C20H17F2NO3S/c1-11-3-5-14(12(2)9-11)17-18(27-8-7-24)20(26)23(19(17)25)16-10-13(21)4-6-15(16)22/h3-6,9-10,24H,7-8H2,1-2H3
InChIKeyHCDANHCZNOTWEB-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.59
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110580543) has the molecular formula C20H17F2NO3S and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110580543
Molecular FormulaC20H17F2NO3S
Molecular Weight389.42 g/mol
Exact Mass389.09
IUPAC Name1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCO)C(=O)N(c3cc(F)ccc3F)C2=O)c(C)c1
InChIInChI=1S/C20H17F2NO3S/c1-11-3-5-14(12(2)9-11)17-18(27-8-7-24)20(26)23(19(17)25)16-10-13(21)4-6-15(16)22/h3-6,9-10,24H,7-8H2,1-2H3
InChIKeyHCDANHCZNOTWEB-UHFFFAOYSA-N
XLogP3.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-1-(2,5-difluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568977
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
1-(2,3-dimethylphenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579756
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
1-(2,5-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577795
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568944
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
1-cycloheptyl-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110578745
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110578335
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110579296
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110580543) is 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCCO)C(=O)N(c3cc(F)ccc3F)C2=O)c(C)c1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is HCDANHCZNOTWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3S/c1-11-3-5-14(12(2)9-11)17-18(27-8-7-24)20(26)23(19(17)25)16-10-13(21)4-6-15(16)22/h3-6,9-10,24H,7-8H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 389.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).