4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione

C23H25NO5 — CID 3147683

IUPAC4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)C1c1ccccc1
InChIInChI=1S/C23H25NO5/c1-15-14-17(29-3)10-11-18(15)21(25)19-20(16-8-5-4-6-9-16)24(12-7-13-28-2)23(27)22(19)26/h4-6,8-11,14,20,25H,7,12-13H2,1-3H3
InChIKeyICWHCLWPPRPHNK-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.46
Rot. Bonds7

About 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione

4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 3147683) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID3147683
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)C1c1ccccc1
InChIInChI=1S/C23H25NO5/c1-15-14-17(29-3)10-11-18(15)21(25)19-20(16-8-5-4-6-9-16)24(12-7-13-28-2)23(27)22(19)26/h4-6,8-11,14,20,25H,7,12-13H2,1-3H3
InChIKeyICWHCLWPPRPHNK-UHFFFAOYSA-N
XLogP3.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 98373963
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 2917725
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27882748
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643711
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 41073458
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3147689
(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98350710
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40983874
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40928279
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612591
(5R)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40995311
(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98323315

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione (CID 3147683) is 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2C)C1c1ccccc1.
What is the InChIKey of 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ICWHCLWPPRPHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15-14-17(29-3)10-11-18(15)21(25)19-20(16-8-5-4-6-9-16)24(12-7-13-28-2)23(27)22(19)26/h4-6,8-11,14,20,25H,7,12-13H2,1-3H3.
What are the key properties of 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione?
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 395.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3147683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).