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

C22H23NO5 — CID 51855524

IUPAC(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-4-12-23-19(15-10-11-16(27-2)17(13-15)28-3)18(21(25)22(23)26)20(24)14-8-6-5-7-9-14/h5-11,13,19,24H,4,12H2,1-3H3/t19-/m0/s1
InChIKeyZZKPQEWEJGGHDR-IBGZPJMESA-N
MW381.43 g/mol
LogP3.54
Rot. Bonds6

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

(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione (PubChem CID 51855524) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
PubChem CID51855524
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-4-12-23-19(15-10-11-16(27-2)17(13-15)28-3)18(21(25)22(23)26)20(24)14-8-6-5-7-9-14/h5-11,13,19,24H,4,12H2,1-3H3/t19-/m0/s1
InChIKeyZZKPQEWEJGGHDR-IBGZPJMESA-N
XLogP3.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.54
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

(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(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
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277183
6-[(3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 5346770
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
(5R)-5-(3,4-dimethoxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1496352
N-[2-[(2R,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 98315074
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5452819
(4Z)-5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108701445

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione (CID 51855524) is (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
The InChIKey is ZZKPQEWEJGGHDR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-12-23-19(15-10-11-16(27-2)17(13-15)28-3)18(21(25)22(23)26)20(24)14-8-6-5-7-9-14/h5-11,13,19,24H,4,12H2,1-3H3/t19-/m0/s1.
What are the key properties of (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione?
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione has a molecular weight of 381.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 51855524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).