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

C21H21NO5 — CID 110276946

IUPAC(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)ccc3OC)C(=O)C(=O)N2C)c1
InChIInChI=1S/C21H21NO5/c1-12-8-9-16(27-4)15(10-12)19(23)17-18(22(2)21(25)20(17)24)13-6-5-7-14(11-13)26-3/h5-11,18,23H,1-4H3/b19-17+
InChIKeyJHKZCCIFZYVGLA-HTXNQAPBSA-N
MW367.40 g/mol
LogP3.06
Rot. Bonds4

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione (PubChem CID 110276946) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
PubChem CID110276946
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3cc(C)ccc3OC)C(=O)C(=O)N2C)c1
InChIInChI=1S/C21H21NO5/c1-12-8-9-16(27-4)15(10-12)19(23)17-18(22(2)21(25)20(17)24)13-6-5-7-14(11-13)26-3/h5-11,18,23H,1-4H3/b19-17+
InChIKeyJHKZCCIFZYVGLA-HTXNQAPBSA-N
XLogP3.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
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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Related Compounds

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108578062
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 110276935
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583602
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 108700103
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577834
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604909
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108613928
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583591
(4E)-1-(3,5-dichlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682402
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619816
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577856
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577069

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione (CID 110276946) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(C)ccc3OC)C(=O)C(=O)N2C)c1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The InChIKey is JHKZCCIFZYVGLA-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H21NO5/c1-12-8-9-16(27-4)15(10-12)19(23)17-18(22(2)21(25)20(17)24)13-6-5-7-14(11-13)26-3/h5-11,18,23H,1-4H3/b19-17+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione has a molecular weight of 367.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 110276946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).