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

C26H22FNO3 — CID 108638625

IUPAC(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccccc2)cc1C
InChIInChI=1S/C26H22FNO3/c1-15-9-11-20(14-16(15)2)28-23(18-7-5-4-6-8-18)22(25(30)26(28)31)24(29)19-10-12-21(27)17(3)13-19/h4-14,23,29H,1-3H3/b24-22+
InChIKeyGOMPIAVRUVDPJC-ZNTNEXAZSA-N
MW415.46 g/mol
LogP5.38
Rot. Bonds3

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

(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638625) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108638625
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccccc2)cc1C
InChIInChI=1S/C26H22FNO3/c1-15-9-11-20(14-16(15)2)28-23(18-7-5-4-6-8-18)22(25(30)26(28)31)24(29)19-10-12-21(27)17(3)13-19/h4-14,23,29H,1-3H3/b24-22+
InChIKeyGOMPIAVRUVDPJC-ZNTNEXAZSA-N
XLogP5.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.38
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)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632971
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638624
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671493
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638616
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599140
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598391
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593799
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593258
(4E)-1-(2,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639650
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644652
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582674

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638625) is (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccccc2)cc1C.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is GOMPIAVRUVDPJC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22FNO3/c1-15-9-11-20(14-16(15)2)28-23(18-7-5-4-6-8-18)22(25(30)26(28)31)24(29)19-10-12-21(27)17(3)13-19/h4-14,23,29H,1-3H3/b24-22+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 415.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).