(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione

C23H25NO3 — CID 108620090

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccc(C)c1
InChIInChI=1S/C23H25NO3/c1-5-11-24-20(17-8-6-7-14(2)12-17)19(22(26)23(24)27)21(25)18-13-15(3)9-10-16(18)4/h6-10,12-13,20,25H,5,11H2,1-4H3/b21-19+
InChIKeyMGYXQJCMNTZUTQ-XUTLUUPISA-N
MW363.46 g/mol
LogP4.44
Rot. Bonds4

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108620090) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108620090
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccc(C)c1
InChIInChI=1S/C23H25NO3/c1-5-11-24-20(17-8-6-7-14(2)12-17)19(22(26)23(24)27)21(25)18-13-15(3)9-10-16(18)4/h6-10,12-13,20,25H,5,11H2,1-4H3/b21-19+
InChIKeyMGYXQJCMNTZUTQ-XUTLUUPISA-N
XLogP4.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.44
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

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108648511
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620264
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620141
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108618437
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620069
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828
(5R)-5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1296875
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640571
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620088
(4Z)-1-butyl-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620013
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione (CID 108620090) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)C1c1cccc(C)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is MGYXQJCMNTZUTQ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25NO3/c1-5-11-24-20(17-8-6-7-14(2)12-17)19(22(26)23(24)27)21(25)18-13-15(3)9-10-16(18)4/h6-10,12-13,20,25H,5,11H2,1-4H3/b21-19+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 363.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108620090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).