1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione

C22H23NO5 — CID 110581499

IUPAC1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(O)=C(c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-4-5-6-14-7-10-16(11-8-14)23-21(25)19(20(24)22(23)26)15-9-12-17(27-2)18(13-15)28-3/h7-13,24H,4-6H2,1-3H3
InChIKeyBYNJGKKGOCBLHQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.89
Rot. Bonds7

About 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione

1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione (PubChem CID 110581499) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
PubChem CID110581499
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(O)=C(c3ccc(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C22H23NO5/c1-4-5-6-14-7-10-16(11-8-14)23-21(25)19(20(24)22(23)26)15-9-12-17(27-2)18(13-15)28-3/h7-13,24H,4-6H2,1-3H3
InChIKeyBYNJGKKGOCBLHQ-UHFFFAOYSA-N
XLogP3.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.89
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

1-(4-butylphenyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584373
1-(4-butylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582426
1-(3,4-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584393
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110581509
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110581436
1-(3,4-dimethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582313
3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564799
3-(3,4-dimethoxyphenyl)-4-hydroxy-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110581416
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581438
(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837092
3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564803
1-(4-butylphenyl)-3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589471

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione (CID 110581499) is 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(O)=C(c3ccc(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
The InChIKey is BYNJGKKGOCBLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-5-6-14-7-10-16(11-8-14)23-21(25)19(20(24)22(23)26)15-9-12-17(27-2)18(13-15)28-3/h7-13,24H,4-6H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione?
1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione has a molecular weight of 381.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 110581499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).