(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C26H23NO4 — CID 108638715

IUPAC(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccccc2)c1
InChIInChI=1S/C26H23NO4/c1-16-12-13-17(2)21(14-16)27-23(18-8-5-4-6-9-18)22(25(29)26(27)30)24(28)19-10-7-11-20(15-19)31-3/h4-15,23,28H,1-3H3/b24-22+
InChIKeyCULLYMXROJWTPW-ZNTNEXAZSA-N
MW413.47 g/mol
LogP4.94
Rot. Bonds4

About (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638715) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108638715
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccccc2)c1
InChIInChI=1S/C26H23NO4/c1-16-12-13-17(2)21(14-16)27-23(18-8-5-4-6-9-18)22(25(29)26(27)30)24(28)19-10-7-11-20(15-19)31-3/h4-15,23,28H,1-3H3/b24-22+
InChIKeyCULLYMXROJWTPW-ZNTNEXAZSA-N
XLogP4.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.94
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)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576025
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577583
(4Z)-1-(2,5-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577599
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576042
(4Z)-1-(2,5-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638693
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638685
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618802
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577608
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577595
(4E)-1-(2,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577860
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702353
(4E)-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582379

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638715) is (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)ccc3C)C2c2ccccc2)c1.
What is the InChIKey of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is CULLYMXROJWTPW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23NO4/c1-16-12-13-17(2)21(14-16)27-23(18-8-5-4-6-9-18)22(25(29)26(27)30)24(28)19-10-7-11-20(15-19)31-3/h4-15,23,28H,1-3H3/b24-22+.
What are the key properties of (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 413.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).