1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione

C23H25NO3S — CID 110573205

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)cc2)C(=O)N(CCOc2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C23H25NO3S/c1-5-28-21-20(18-8-6-15(2)7-9-18)22(25)24(23(21)26)10-11-27-19-13-16(3)12-17(4)14-19/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyNYLQKFPRSDGOLV-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.52
Rot. Bonds7

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573205) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573205
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCSC1=C(c2ccc(C)cc2)C(=O)N(CCOc2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C23H25NO3S/c1-5-28-21-20(18-8-6-15(2)7-9-18)22(25)24(23(21)26)10-11-27-19-13-16(3)12-17(4)14-19/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyNYLQKFPRSDGOLV-UHFFFAOYSA-N
XLogP4.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553768
3-ethylsulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572748
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581087
1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582405
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
3-(4-chlorophenyl)-4-ethylsulfanyl-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569741
3-ethylsulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559548
3-ethylsulfanyl-1-(4-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577594
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582140
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560255

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573205) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione is CCSC1=C(c2ccc(C)cc2)C(=O)N(CCOc2cc(C)cc(C)c2)C1=O.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is NYLQKFPRSDGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-5-28-21-20(18-8-6-15(2)7-9-18)22(25)24(23(21)26)10-11-27-19-13-16(3)12-17(4)14-19/h6-9,12-14H,5,10-11H2,1-4H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 395.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).