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

C27H26N2O6 — CID 98324217

IUPAC(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H26N2O6/c1-4-15-35-19-11-8-17(9-12-19)25(30)23-24(18-10-13-20(33-2)21(16-18)34-3)29(27(32)26(23)31)22-7-5-6-14-28-22/h5-14,16,24,30H,4,15H2,1-3H3/b25-23+/t24-/m0/s1
InChIKeyYVRIUEQKNRAJSB-NXLSWJSLSA-N
MW474.51 g/mol
LogP4.51
Rot. Bonds8

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

(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 98324217) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID98324217
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H26N2O6/c1-4-15-35-19-11-8-17(9-12-19)25(30)23-24(18-10-13-20(33-2)21(16-18)34-3)29(27(32)26(23)31)22-7-5-6-14-28-22/h5-14,16,24,30H,4,15H2,1-3H3/b25-23+/t24-/m0/s1
InChIKeyYVRIUEQKNRAJSB-NXLSWJSLSA-N
XLogP4.51
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6751757
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5185132
(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 171689306
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98374426
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41079394
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108675411
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108700703
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98348882
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98317624
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3831958
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703884
(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983781

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 98324217) is (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is YVRIUEQKNRAJSB-NXLSWJSLSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-4-15-35-19-11-8-17(9-12-19)25(30)23-24(18-10-13-20(33-2)21(16-18)34-3)29(27(32)26(23)31)22-7-5-6-14-28-22/h5-14,16,24,30H,4,15H2,1-3H3/b25-23+/t24-/m0/s1.
What are the key properties of (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione?
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 474.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98324217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).