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

C23H25NO5S — CID 110577324

IUPAC1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCCO)C(=O)N(c3ccccc3OCC)C2=O)cc1
InChIInChI=1S/C23H25NO5S/c1-3-14-29-17-11-9-16(10-12-17)20-21(30-15-13-25)23(27)24(22(20)26)18-7-5-6-8-19(18)28-4-2/h5-12,25H,3-4,13-15H2,1-2H3
InChIKeyWWGMXMOURVTJJC-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.88
Rot. Bonds10

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

1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577324) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577324
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SCCO)C(=O)N(c3ccccc3OCC)C2=O)cc1
InChIInChI=1S/C23H25NO5S/c1-3-14-29-17-11-9-16(10-12-17)20-21(30-15-13-25)23(27)24(22(20)26)18-7-5-6-8-19(18)28-4-2/h5-12,25H,3-4,13-15H2,1-2H3
InChIKeyWWGMXMOURVTJJC-UHFFFAOYSA-N
XLogP3.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577013
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576982
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione
CID 11538214
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577432
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574296

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577324) is 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SCCO)C(=O)N(c3ccccc3OCC)C2=O)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WWGMXMOURVTJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-3-14-29-17-11-9-16(10-12-17)20-21(30-15-13-25)23(27)24(22(20)26)18-7-5-6-8-19(18)28-4-2/h5-12,25H,3-4,13-15H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 427.52 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).