1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C22H22FNO4S — CID 110576982

IUPAC1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCCO)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H22FNO4S/c1-2-12-28-18-9-5-16(6-10-18)19-20(29-13-11-25)22(27)24(21(19)26)14-15-3-7-17(23)8-4-15/h3-10,25H,2,11-14H2,1H3
InChIKeyBDTYTTUFQUDJGS-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.62
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576982) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576982
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCCO)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H22FNO4S/c1-2-12-28-18-9-5-16(6-10-18)19-20(29-13-11-25)22(27)24(21(19)26)14-15-3-7-17(23)8-4-15/h3-10,25H,2,11-14H2,1H3
InChIKeyBDTYTTUFQUDJGS-UHFFFAOYSA-N
XLogP3.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577013
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631
1-(2,5-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577795
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576358
1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577324
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569177
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576982) is 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SCCO)C(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BDTYTTUFQUDJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-2-12-28-18-9-5-16(6-10-18)19-20(29-13-11-25)22(27)24(21(19)26)14-15-3-7-17(23)8-4-15/h3-10,25H,2,11-14H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 415.49 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).