1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H25NO4 — CID 5089574

IUPAC1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C27H25NO4/c1-17-12-13-18(2)22(14-17)25(29)23-24(20-10-7-11-21(15-20)32-3)28(27(31)26(23)30)16-19-8-5-4-6-9-19/h4-15,24,29H,16H2,1-3H3
InChIKeyLQJHMPGCQJTZGV-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.93
Rot. Bonds5

About 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5089574) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5089574
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C27H25NO4/c1-17-12-13-18(2)22(14-17)25(29)23-24(20-10-7-11-21(15-20)32-3)28(27(31)26(23)30)16-19-8-5-4-6-9-19/h4-15,24,29H,16H2,1-3H3
InChIKeyLQJHMPGCQJTZGV-UHFFFAOYSA-N
XLogP4.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693844
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318
4-[[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689526
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585149
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584953
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266748
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6123260
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108578202
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584911
(5S)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1310601
(4E)-5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690456

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 5089574) is 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3cc(C)ccc3C)C(=O)C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is LQJHMPGCQJTZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-17-12-13-18(2)22(14-17)25(29)23-24(20-10-7-11-21(15-20)32-3)28(27(31)26(23)30)16-19-8-5-4-6-9-19/h4-15,24,29H,16H2,1-3H3.
What are the key properties of 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5089574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).