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

C25H28FNO5 — CID 108620729

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28FNO5/c1-25(2,3)16-8-6-15(7-9-16)21-20(23(29)24(30)27(21)12-13-31-4)22(28)18-14-17(26)10-11-19(18)32-5/h6-11,14,21,28H,12-13H2,1-5H3/b22-20+
InChIKeyPILRJMSWPAXXKB-LSDHQDQOSA-N
MW441.50 g/mol
LogP4.20
Rot. Bonds6

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

(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108620729) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108620729
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H28FNO5/c1-25(2,3)16-8-6-15(7-9-16)21-20(23(29)24(30)27(21)12-13-31-4)22(28)18-14-17(26)10-11-19(18)32-5/h6-11,14,21,28H,12-13H2,1-5H3/b22-20+
InChIKeyPILRJMSWPAXXKB-LSDHQDQOSA-N
XLogP4.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.20
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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108620665
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637741
(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108691679
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108705396
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643293
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613132
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614159
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614091
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108637058
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613065
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650504
(4E)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693564

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108620729) is (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is PILRJMSWPAXXKB-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-25(2,3)16-8-6-15(7-9-16)21-20(23(29)24(30)27(21)12-13-31-4)22(28)18-14-17(26)10-11-19(18)32-5/h6-11,14,21,28H,12-13H2,1-5H3/b22-20+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 441.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108620729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).