1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione

C22H23NO6 — CID 110583377

IUPAC1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(O)C(=O)N(c3ccc(OCC)c(OCC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO6/c1-4-27-16-10-7-14(8-11-16)19-20(24)22(26)23(21(19)25)15-9-12-17(28-5-2)18(13-15)29-6-3/h7-13,24H,4-6H2,1-3H3
InChIKeyKCYNZISAJZBONA-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.73
Rot. Bonds8

About 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione

1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione (PubChem CID 110583377) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
PubChem CID110583377
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(O)C(=O)N(c3ccc(OCC)c(OCC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO6/c1-4-27-16-10-7-14(8-11-16)19-20(24)22(26)23(21(19)25)15-9-12-17(28-5-2)18(13-15)29-6-3/h7-13,24H,4-6H2,1-3H3
InChIKeyKCYNZISAJZBONA-UHFFFAOYSA-N
XLogP3.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.73
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-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582980
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583357
1-(4-ethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582293
4-[3-(4-ethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110583383
1-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582348
3-(4-ethoxyphenyl)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110583267
1-(3,4-difluorophenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582463
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110583379
1-(3,4-dimethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582313
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
1-(3-chloro-4-methoxyphenyl)-3-hydroxy-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110580965
3-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione (CID 110583377) is 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione is CCOc1ccc(C2=C(O)C(=O)N(c3ccc(OCC)c(OCC)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is KCYNZISAJZBONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-4-27-16-10-7-14(8-11-16)19-20(24)22(26)23(21(19)25)15-9-12-17(28-5-2)18(13-15)29-6-3/h7-13,24H,4-6H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 397.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-(4-ethoxyphenyl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110583377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).