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

C21H21NO3 — CID 108620069

IUPAC(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(C)c1
InChIInChI=1S/C21H21NO3/c1-3-12-22-18(16-11-7-8-14(2)13-16)17(20(24)21(22)25)19(23)15-9-5-4-6-10-15/h4-11,13,18,23H,3,12H2,1-2H3/b19-17-
InChIKeyCUSDRUVZTZUWEX-ZPHPHTNESA-N
MW335.40 g/mol
LogP3.83
Rot. Bonds4

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

(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108620069) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108620069
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(C)c1
InChIInChI=1S/C21H21NO3/c1-3-12-22-18(16-11-7-8-14(2)13-16)17(20(24)21(22)25)19(23)15-9-5-4-6-10-15/h4-11,13,18,23H,3,12H2,1-2H3/b19-17-
InChIKeyCUSDRUVZTZUWEX-ZPHPHTNESA-N
XLogP3.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620243
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620109
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620090
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620110
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620119
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640544
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108619547
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640554
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 51855524
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620141
ethyl 4-[[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713294
(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620013

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione (CID 108620069) is (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)C1c1cccc(C)c1.
What is the InChIKey of (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is CUSDRUVZTZUWEX-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-12-22-18(16-11-7-8-14(2)13-16)17(20(24)21(22)25)19(23)15-9-5-4-6-10-15/h4-11,13,18,23H,3,12H2,1-2H3/b19-17-.
What are the key properties of (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 335.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108620069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).