(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H24N2O5 — CID 108630184

IUPAC(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3O)C2c2cccnc2)cc1
InChIInChI=1S/C26H24N2O5/c1-3-13-33-19-9-7-17(8-10-19)24(30)22-23(18-5-4-12-27-15-18)28(26(32)25(22)31)20-14-16(2)6-11-21(20)29/h4-12,14-15,23,29-30H,3,13H2,1-2H3/b24-22+
InChIKeyRAXXOKWBVAKUCO-ZNTNEXAZSA-N
MW444.49 g/mol
LogP4.51
Rot. Bonds6

About (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108630184) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108630184
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3O)C2c2cccnc2)cc1
InChIInChI=1S/C26H24N2O5/c1-3-13-33-19-9-7-17(8-10-19)24(30)22-23(18-5-4-12-27-15-18)28(26(32)25(22)31)20-14-16(2)6-11-21(20)29/h4-12,14-15,23,29-30H,3,13H2,1-2H3/b24-22+
InChIKeyRAXXOKWBVAKUCO-ZNTNEXAZSA-N
XLogP4.51
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630532
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630139
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638717
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630447
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7081829
4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108673585
(5R)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272235
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630009
(4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591893
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591022
propyl 4-[(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673498
(4E)-1-(2,5-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629553

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108630184) is (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3O)C2c2cccnc2)cc1.
What is the InChIKey of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is RAXXOKWBVAKUCO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-13-33-19-9-7-17(8-10-19)24(30)22-23(18-5-4-12-27-15-18)28(26(32)25(22)31)20-14-16(2)6-11-21(20)29/h4-12,14-15,23,29-30H,3,13H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 444.49 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108630184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).