1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

C21H19NO6 — CID 71963664

IUPAC1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(C=C2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc(OC)c1O
InChIInChI=1S/C21H19NO6/c1-12(23)14-4-6-16(7-5-14)22-19(24)11-15(21(22)26)8-13-9-17(27-2)20(25)18(10-13)28-3/h4-10,25H,11H2,1-3H3
InChIKeyOMUYONJZLOZFKO-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.96
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione

1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione (PubChem CID 71963664) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
PubChem CID71963664
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
SMILESCOc1cc(C=C2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc(OC)c1O
InChIInChI=1S/C21H19NO6/c1-12(23)14-4-6-16(7-5-14)22-19(24)11-15(21(22)26)8-13-9-17(27-2)20(25)18(10-13)28-3/h4-10,25H,11H2,1-3H3
InChIKeyOMUYONJZLOZFKO-UHFFFAOYSA-N
XLogP2.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione (CID 71963664) is 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione is COc1cc(C=C2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)cc(OC)c1O.
What is the InChIKey of 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
The InChIKey is OMUYONJZLOZFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12(23)14-4-6-16(7-5-14)22-19(24)11-15(21(22)26)8-13-9-17(27-2)20(25)18(10-13)28-3/h4-10,25H,11H2,1-3H3.
What are the key properties of 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione?
1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione has a molecular weight of 381.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 71963664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).