(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

C26H31NO5 — CID 108636148

IUPAC(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C26H31NO5/c1-6-12-27-22(18-8-10-19(11-9-18)32-13-7-2)21(24(29)26(27)30)23(28)20-15-16(3)14-17(4)25(20)31-5/h8-11,14-15,22,28H,6-7,12-13H2,1-5H3/b23-21+
InChIKeyVZGNRQDHFQNCHG-XTQSDGFTSA-N
MW437.54 g/mol
LogP4.93
Rot. Bonds8

About (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108636148) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108636148
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2CCC)cc1
InChIInChI=1S/C26H31NO5/c1-6-12-27-22(18-8-10-19(11-9-18)32-13-7-2)21(24(29)26(27)30)23(28)20-15-16(3)14-17(4)25(20)31-5/h8-11,14-15,22,28H,6-7,12-13H2,1-5H3/b23-21+
InChIKeyVZGNRQDHFQNCHG-XTQSDGFTSA-N
XLogP4.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.93
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-3,5-dimethylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595550
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612819
[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663524
(4E)-5-[3-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108664881
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108594733
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108636181
(4E)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689265
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828
(4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108705333
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108641107
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612851
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-pentoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108585845

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108636148) is (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2CCC)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is VZGNRQDHFQNCHG-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-12-27-22(18-8-10-19(11-9-18)32-13-7-2)21(24(29)26(27)30)23(28)20-15-16(3)14-17(4)25(20)31-5/h8-11,14-15,22,28H,6-7,12-13H2,1-5H3/b23-21+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 4.93, 8 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-3,5-dimethylphenyl)methylidene]-5-(4-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108636148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).