3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

C23H25NO4S — CID 110547978

IUPAC3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCCO)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-4-28-19-11-7-17(8-12-19)20-21(29-14-13-25)23(27)24(22(20)26)18-9-5-16(6-10-18)15(2)3/h5-12,15,25H,4,13-14H2,1-3H3
InChIKeyQIGHOSRGNMSKBQ-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.22
Rot. Bonds8

About 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110547978) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110547978
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCCO)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-4-28-19-11-7-17(8-12-19)20-21(29-14-13-25)23(27)24(22(20)26)18-9-5-16(6-10-18)15(2)3/h5-12,15,25H,4,13-14H2,1-3H3
InChIKeyQIGHOSRGNMSKBQ-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.22
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

4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
1,3-bis(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547516
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110547010
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573739
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557456
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione
CID 11538214
3-(4-ethoxyphenyl)-4-(4-methoxyanilino)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588392
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110547978) is 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(SCCO)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is QIGHOSRGNMSKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-4-28-19-11-7-17(8-12-19)20-21(29-14-13-25)23(27)24(22(20)26)18-9-5-16(6-10-18)15(2)3/h5-12,15,25H,4,13-14H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 411.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).