(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C24H26FNO7 — CID 108585375

IUPAC(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCCOC)ccc1O
InChIInChI=1S/C24H26FNO7/c1-4-33-19-12-14(6-8-17(19)27)21-20(23(29)24(30)26(21)10-5-11-31-2)22(28)16-13-15(25)7-9-18(16)32-3/h6-9,12-13,21,27-28H,4-5,10-11H2,1-3H3/b22-20+
InChIKeyGWVYYQPMRPGYQE-LSDHQDQOSA-N
MW459.47 g/mol
LogP3.40
Rot. Bonds9

About (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108585375) has the molecular formula C24H26FNO7 and a molecular weight of 459.47 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108585375
Molecular FormulaC24H26FNO7
Molecular Weight459.47 g/mol
Exact Mass459.17
IUPAC Name(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCCOC)ccc1O
InChIInChI=1S/C24H26FNO7/c1-4-33-19-12-14(6-8-17(19)27)21-20(23(29)24(30)26(21)10-5-11-31-2)22(28)16-13-15(25)7-9-18(16)32-3/h6-9,12-13,21,27-28H,4-5,10-11H2,1-3H3/b22-20+
InChIKeyGWVYYQPMRPGYQE-LSDHQDQOSA-N
XLogP3.40
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butyl-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620571
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108620657
(4E)-1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108691437
(4E)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693564
(4E)-1-butyl-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664022
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611972
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664109
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 5171043
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108585302
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580691
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108585337
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108715718

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108585375) is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2CCCOC)ccc1O.
What is the InChIKey of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is GWVYYQPMRPGYQE-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26FNO7/c1-4-33-19-12-14(6-8-17(19)27)21-20(23(29)24(30)26(21)10-5-11-31-2)22(28)16-13-15(25)7-9-18(16)32-3/h6-9,12-13,21,27-28H,4-5,10-11H2,1-3H3/b22-20+.
What are the key properties of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 459.47 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108585375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).