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

C24H18FNO6 — CID 108647410

IUPAC(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2O)C1c1cccc(O)c1
InChIInChI=1S/C24H18FNO6/c1-32-19-10-9-14(25)12-16(19)22(29)20-21(13-5-4-6-15(27)11-13)26(24(31)23(20)30)17-7-2-3-8-18(17)28/h2-12,21,27-29H,1H3/b22-20+
InChIKeyBPGSZRDKUOJEGT-LSDHQDQOSA-N
MW435.41 g/mol
LogP3.87
Rot. Bonds4

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

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108647410) has the molecular formula C24H18FNO6 and a molecular weight of 435.41 g/mol. Its IUPAC name is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108647410
Molecular FormulaC24H18FNO6
Molecular Weight435.41 g/mol
Exact Mass435.11
IUPAC Name(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2O)C1c1cccc(O)c1
InChIInChI=1S/C24H18FNO6/c1-32-19-10-9-14(25)12-16(19)22(29)20-21(13-5-4-6-15(27)11-13)26(24(31)23(20)30)17-7-2-3-8-18(17)28/h2-12,21,27-29H,1H3/b22-20+
InChIKeyBPGSZRDKUOJEGT-LSDHQDQOSA-N
XLogP3.87
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.87
H-Bond Donors ≤ 53
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

4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108605288
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108647593
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647358
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647412
methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681948
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605459
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647405
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605317
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575821
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604768
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596858
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604769

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108647410) is (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2O)C1c1cccc(O)c1.
What is the InChIKey of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BPGSZRDKUOJEGT-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18FNO6/c1-32-19-10-9-14(25)12-16(19)22(29)20-21(13-5-4-6-15(27)11-13)26(24(31)23(20)30)17-7-2-3-8-18(17)28/h2-12,21,27-29H,1H3/b22-20+.
What are the key properties of (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 435.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108647410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).