(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C23H24FNO6 — CID 108664022

IUPAC(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C23H24FNO6/c1-4-5-10-25-20(13-6-8-18(31-3)16(26)11-13)19(22(28)23(25)29)21(27)15-12-14(24)7-9-17(15)30-2/h6-9,11-12,20,26-27H,4-5,10H2,1-3H3/b21-19+
InChIKeyQPRKRDZHHJBZCT-XUTLUUPISA-N
MW429.44 g/mol
LogP3.77
Rot. Bonds7

About (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664022) has the molecular formula C23H24FNO6 and a molecular weight of 429.44 g/mol. Its IUPAC name is (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664022
Molecular FormulaC23H24FNO6
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C23H24FNO6/c1-4-5-10-25-20(13-6-8-18(31-3)16(26)11-13)19(22(28)23(25)29)21(27)15-12-14(24)7-9-17(15)30-2/h6-9,11-12,20,26-27H,4-5,10H2,1-3H3/b21-19+
InChIKeyQPRKRDZHHJBZCT-XUTLUUPISA-N
XLogP3.77
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664109
(4E)-1-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620571
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634897
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108664129
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664000
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620657
(4E)-1-butyl-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643293
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585375
(4E)-5-(3,4-dichlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108644270
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586361
(4E)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615164
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648994

Frequently Asked Questions

What is the IUPAC name of (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108664022) is (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(F)ccc2OC)C1c1ccc(OC)c(O)c1.
What is the InChIKey of (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QPRKRDZHHJBZCT-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24FNO6/c1-4-5-10-25-20(13-6-8-18(31-3)16(26)11-13)19(22(28)23(25)29)21(27)15-12-14(24)7-9-17(15)30-2/h6-9,11-12,20,26-27H,4-5,10H2,1-3H3/b21-19+.
What are the key properties of (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 429.44 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).