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

C18H23NO4S — CID 110547010

IUPAC3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCCO)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO4S/c1-4-23-14-7-5-13(6-8-14)15-16(24-10-9-20)18(22)19(17(15)21)11-12(2)3/h5-8,12,20H,4,9-11H2,1-3H3
InChIKeyUXEIZENQTIDMAY-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.55
Rot. Bonds8

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

3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110547010) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110547010
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCCO)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C18H23NO4S/c1-4-23-14-7-5-13(6-8-14)15-16(24-10-9-20)18(22)19(17(15)21)11-12(2)3/h5-8,12,20H,4,9-11H2,1-3H3
InChIKeyUXEIZENQTIDMAY-UHFFFAOYSA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.55
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

3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
1-ethyl-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575229
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110564470
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
1-hexyl-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577075
3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110551030
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576982
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110556466
1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577013
1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577324

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110547010) is 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(SCCO)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is UXEIZENQTIDMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-4-23-14-7-5-13(6-8-14)15-16(24-10-9-20)18(22)19(17(15)21)11-12(2)3/h5-8,12,20H,4,9-11H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 349.45 g/mol, XLogP of 2.55, 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-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110547010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).