1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione

C23H25NO5 — CID 110582405

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(O)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C23H25NO5/c1-4-10-28-18-7-5-17(6-8-18)20-21(25)23(27)24(22(20)26)9-11-29-19-13-15(2)12-16(3)14-19/h5-8,12-14,25H,4,9-11H2,1-3H3
InChIKeyWPFMTHQJXIQDSD-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.81
Rot. Bonds8

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

1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110582405) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110582405
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(O)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C23H25NO5/c1-4-10-28-18-7-5-17(6-8-18)20-21(25)23(27)24(22(20)26)9-11-29-19-13-15(2)12-16(3)14-19/h5-8,12-14,25H,4,9-11H2,1-3H3
InChIKeyWPFMTHQJXIQDSD-UHFFFAOYSA-N
XLogP3.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.81
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-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2,5-dione
CID 110583305
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581087
3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582399
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573205
3-hydroxy-1-propan-2-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582408
1-(2,4-dimethylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582456
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
3-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432
3-hydroxy-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582461
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582140
1-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582348
1-(3,4-difluorophenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582463

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110582405) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(O)C(=O)N(CCOc3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WPFMTHQJXIQDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-4-10-28-18-7-5-17(6-8-18)20-21(25)23(27)24(22(20)26)9-11-29-19-13-15(2)12-16(3)14-19/h5-8,12-14,25H,4,9-11H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 395.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110582405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).