(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione

C21H21NO6 — CID 1072314

IUPAC(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@@H]2c2ccccc2OC)cc1OC
InChIInChI=1S/C21H21NO6/c1-22-18(13-7-5-6-8-14(13)26-2)17(20(24)21(22)25)19(23)12-9-10-15(27-3)16(11-12)28-4/h5-11,18,23H,1-4H3/t18-/m1/s1
InChIKeyIQMCXZKKHFGQQB-GOSISDBHSA-N
MW383.40 g/mol
LogP2.76
Rot. Bonds5

About (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione

(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione (PubChem CID 1072314) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
PubChem CID1072314
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@@H]2c2ccccc2OC)cc1OC
InChIInChI=1S/C21H21NO6/c1-22-18(13-7-5-6-8-14(13)26-2)17(20(24)21(22)25)19(23)12-9-10-15(27-3)16(11-12)28-4/h5-11,18,23H,1-4H3/t18-/m1/s1
InChIKeyIQMCXZKKHFGQQB-GOSISDBHSA-N
XLogP2.76
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.76
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,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456233
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456234
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579125
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579890
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 2868258
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1102552
methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1072328
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1072336
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 1072278
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614922
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614090

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione (CID 1072314) is (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@@H]2c2ccccc2OC)cc1OC.
What is the InChIKey of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The InChIKey is IQMCXZKKHFGQQB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO6/c1-22-18(13-7-5-6-8-14(13)26-2)17(20(24)21(22)25)19(23)12-9-10-15(27-3)16(11-12)28-4/h5-11,18,23H,1-4H3/t18-/m1/s1.
What are the key properties of (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione has a molecular weight of 383.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 1072314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).