(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C25H21NO6 — CID 5442046

IUPAC(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C25H21NO6/c1-31-19-13-8-16(14-20(19)32-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)26(22)17-9-11-18(27)12-10-17/h3-14,22,27-28H,1-2H3/b23-21+/t22-/m0/s1
InChIKeyZMODLQBPEINKKJ-MOBKVPTQSA-N
MW431.44 g/mol
LogP4.04
Rot. Bonds5

About (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5442046) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID5442046
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C25H21NO6/c1-31-19-13-8-16(14-20(19)32-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)26(22)17-9-11-18(27)12-10-17/h3-14,22,27-28H,1-2H3/b23-21+/t22-/m0/s1
InChIKeyZMODLQBPEINKKJ-MOBKVPTQSA-N
XLogP4.04
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.04
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

(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1372232
(5S)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420614
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1102552
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 2868258
(4Z,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98335436
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1046714
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6751757
(4E,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5442055
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2878507
N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98332816

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 5442046) is (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1OC.
What is the InChIKey of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZMODLQBPEINKKJ-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H21NO6/c1-31-19-13-8-16(14-20(19)32-2)22-21(23(28)15-6-4-3-5-7-15)24(29)25(30)26(22)17-9-11-18(27)12-10-17/h3-14,22,27-28H,1-2H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 431.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5442046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).