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

C25H22N2O5 — CID 108592769

IUPAC(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2ccncc2)c1
InChIInChI=1S/C25H22N2O5/c1-3-32-20-6-4-5-18(15-20)27-22(16-11-13-26-14-12-16)21(24(29)25(27)30)23(28)17-7-9-19(31-2)10-8-17/h4-15,22,28H,3H2,1-2H3/b23-21+
InChIKeyYDSPGRJQDSJARB-XTQSDGFTSA-N
MW430.46 g/mol
LogP4.12
Rot. Bonds6

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

(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108592769) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108592769
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2ccncc2)c1
InChIInChI=1S/C25H22N2O5/c1-3-32-20-6-4-5-18(15-20)27-22(16-11-13-26-14-12-16)21(24(29)25(27)30)23(28)17-7-9-19(31-2)10-8-17/h4-15,22,28H,3H2,1-2H3/b23-21+
InChIKeyYDSPGRJQDSJARB-XTQSDGFTSA-N
XLogP4.12
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592753
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592757
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588858
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592718
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583711
N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666118
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632366

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108592769) is (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2ccncc2)c1.
What is the InChIKey of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is YDSPGRJQDSJARB-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-32-20-6-4-5-18(15-20)27-22(16-11-13-26-14-12-16)21(24(29)25(27)30)23(28)17-7-9-19(31-2)10-8-17/h4-15,22,28H,3H2,1-2H3/b23-21+.
What are the key properties of (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 430.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).