(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione

C20H19NO5 — CID 1102552

IUPAC(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2C)cc1OC
InChIInChI=1S/C20H19NO5/c1-21-17(13-9-10-14(25-2)15(11-13)26-3)16(19(23)20(21)24)18(22)12-7-5-4-6-8-12/h4-11,17,22H,1-3H3/t17-/m1/s1
InChIKeyQUBXZDZOEBXZJC-QGZVFWFLSA-N
MW353.37 g/mol
LogP2.76
Rot. Bonds4

About (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione

(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 1102552) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID1102552
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2C)cc1OC
InChIInChI=1S/C20H19NO5/c1-21-17(13-9-10-14(25-2)15(11-13)26-3)16(19(23)20(21)24)18(22)12-7-5-4-6-8-12/h4-11,17,22H,1-3H3/t17-/m1/s1
InChIKeyQUBXZDZOEBXZJC-QGZVFWFLSA-N
XLogP2.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.76
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

5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 2868258
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 4689309
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378023
3-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 40601983
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614877
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 2868730
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5442046
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1372232
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6751757

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione (CID 1102552) is (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2C)cc1OC.
What is the InChIKey of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is QUBXZDZOEBXZJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19NO5/c1-21-17(13-9-10-14(25-2)15(11-13)26-3)16(19(23)20(21)24)18(22)12-7-5-4-6-8-12/h4-11,17,22H,1-3H3/t17-/m1/s1.
What are the key properties of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione?
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 353.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 1102552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).