(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C29H28FNO4 — CID 108670710

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C29H28FNO4/c1-17-15-19(11-14-23(17)30)26(32)24-25(18-9-12-20(13-10-18)29(2,3)4)31(28(34)27(24)33)21-7-6-8-22(16-21)35-5/h6-16,25,32H,1-5H3/b26-24+
InChIKeyGLSOTSCVZGVFFY-SHHOIMCASA-N
MW473.54 g/mol
LogP6.07
Rot. Bonds4

About (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108670710) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108670710
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C29H28FNO4/c1-17-15-19(11-14-23(17)30)26(32)24-25(18-9-12-20(13-10-18)29(2,3)4)31(28(34)27(24)33)21-7-6-8-22(16-21)35-5/h6-16,25,32H,1-5H3/b26-24+
InChIKeyGLSOTSCVZGVFFY-SHHOIMCASA-N
XLogP6.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.07
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-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665339
(4E)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670711
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670675
(4E)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670698
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108718808
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666201
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665320
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610286
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670696
(4E)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108717179
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582674
(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670738

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108670710) is (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GLSOTSCVZGVFFY-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28FNO4/c1-17-15-19(11-14-23(17)30)26(32)24-25(18-9-12-20(13-10-18)29(2,3)4)31(28(34)27(24)33)21-7-6-8-22(16-21)35-5/h6-16,25,32H,1-5H3/b26-24+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 473.54 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108670710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).