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

C29H28FNO4 — CID 108602597

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2ccccc2F)c1
InChIInChI=1S/C29H28FNO4/c1-17-13-14-18(29(2,3)4)15-22(17)26(32)24-25(21-11-6-7-12-23(21)30)31(28(34)27(24)33)19-9-8-10-20(16-19)35-5/h6-16,25,32H,1-5H3/b26-24+
InChIKeyYXRCCKCGEXOOAU-SHHOIMCASA-N
MW473.54 g/mol
LogP6.07
Rot. Bonds4

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108602597) has the molecular formula C29H28FNO4 and a molecular weight of 473.54 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108602597
Molecular FormulaC29H28FNO4
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2ccccc2F)c1
InChIInChI=1S/C29H28FNO4/c1-17-13-14-18(29(2,3)4)15-22(17)26(32)24-25(21-11-6-7-12-23(21)30)31(28(34)27(24)33)19-9-8-10-20(16-19)35-5/h6-16,25,32H,1-5H3/b26-24+
InChIKeyYXRCCKCGEXOOAU-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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680629
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606080
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666481
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650657
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602883
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614309
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670696
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602588
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602551
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644911
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108644721
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701934

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108602597) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2ccccc2F)c1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YXRCCKCGEXOOAU-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28FNO4/c1-17-13-14-18(29(2,3)4)15-22(17)26(32)24-25(21-11-6-7-12-23(21)30)31(28(34)27(24)33)19-9-8-10-20(16-19)35-5/h6-16,25,32H,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-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)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).