(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione

C26H23NO5 — CID 108639149

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H23NO5/c1-16-12-14-18(15-13-16)27-23(17-8-5-4-6-9-17)22(25(29)26(27)30)24(28)21-19(31-2)10-7-11-20(21)32-3/h4-15,23,28H,1-3H3/b24-22+
InChIKeyFBBPUPYQMSAGRW-ZNTNEXAZSA-N
MW429.47 g/mol
LogP4.64
Rot. Bonds5

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108639149) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108639149
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccccc1
InChIInChI=1S/C26H23NO5/c1-16-12-14-18(15-13-16)27-23(17-8-5-4-6-9-17)22(25(29)26(27)30)24(28)21-19(31-2)10-7-11-20(21)32-3/h4-15,23,28H,1-3H3/b24-22+
InChIKeyFBBPUPYQMSAGRW-ZNTNEXAZSA-N
XLogP4.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626467
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616766
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647475
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629762
(4E)-1-(3,4-difluorophenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584169
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108578900
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584367
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108594972
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677338
4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633859
4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579595

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108639149) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)cc2)C1c1ccccc1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FBBPUPYQMSAGRW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23NO5/c1-16-12-14-18(15-13-16)27-23(17-8-5-4-6-9-17)22(25(29)26(27)30)24(28)21-19(31-2)10-7-11-20(21)32-3/h4-15,23,28H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 429.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108639149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).