1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C26H23NO4 — CID 2891265

IUPAC1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c1-17-8-10-20(11-9-17)24(28)22-23(19-12-14-21(31-2)15-13-19)27(26(30)25(22)29)16-18-6-4-3-5-7-18/h3-15,23,28H,16H2,1-2H3
InChIKeyQTQWPZWOQUVKRA-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.63
Rot. Bonds5

About 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 2891265) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID2891265
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H23NO4/c1-17-8-10-20(11-9-17)24(28)22-23(19-12-14-21(31-2)15-13-19)27(26(30)25(22)29)16-18-6-4-3-5-7-18/h3-15,23,28H,16H2,1-2H3
InChIKeyQTQWPZWOQUVKRA-UHFFFAOYSA-N
XLogP4.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.63
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

(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689286
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98166689
(4E,5R)-1-benzyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98511997
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576535
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27304865
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3389371
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599308
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 22331152
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 2891265) is 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QTQWPZWOQUVKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-17-8-10-20(11-9-17)24(28)22-23(19-12-14-21(31-2)15-13-19)27(26(30)25(22)29)16-18-6-4-3-5-7-18/h3-15,23,28H,16H2,1-2H3.
What are the key properties of 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 413.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2891265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).