(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C21H21NO5 — CID 6303529

IUPAC(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO5/c1-13-3-5-14(6-4-13)18-17(20(25)21(26)22(18)11-12-23)19(24)15-7-9-16(27-2)10-8-15/h3-10,18,23-24H,11-12H2,1-2H3/b19-17+
InChIKeyRXUPDQCOULKXMI-HTXNQAPBSA-N
MW367.40 g/mol
LogP2.42
Rot. Bonds5

About (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 6303529) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID6303529
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO5/c1-13-3-5-14(6-4-13)18-17(20(25)21(26)22(18)11-12-23)19(24)15-7-9-16(27-2)10-8-15/h3-10,18,23-24H,11-12H2,1-2H3/b19-17+
InChIKeyRXUPDQCOULKXMI-HTXNQAPBSA-N
XLogP2.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 6303529) is (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)C2c2ccc(C)cc2)cc1.
What is the InChIKey of (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RXUPDQCOULKXMI-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H21NO5/c1-13-3-5-14(6-4-13)18-17(20(25)21(26)22(18)11-12-23)19(24)15-7-9-16(27-2)10-8-15/h3-10,18,23-24H,11-12H2,1-2H3/b19-17+.
What are the key properties of (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 367.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6303529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).