(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C24H17F2NO5 — CID 108605338

IUPAC(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)c1
InChIInChI=1S/C24H17F2NO5/c1-32-17-7-3-5-14(11-17)22(29)20-21(13-4-2-6-16(28)10-13)27(24(31)23(20)30)19-9-8-15(25)12-18(19)26/h2-12,21,28-29H,1H3/b22-20+
InChIKeyBEFODEVSFFXHMF-LSDHQDQOSA-N
MW437.40 g/mol
LogP4.31
Rot. Bonds4

About (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605338) has the molecular formula C24H17F2NO5 and a molecular weight of 437.40 g/mol. Its IUPAC name is (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108605338
Molecular FormulaC24H17F2NO5
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Name(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)c1
InChIInChI=1S/C24H17F2NO5/c1-32-17-7-3-5-14(11-17)22(29)20-21(13-4-2-6-16(28)10-13)27(24(31)23(20)30)19-9-8-15(25)12-18(19)26/h2-12,21,28-29H,1H3/b22-20+
InChIKeyBEFODEVSFFXHMF-LSDHQDQOSA-N
XLogP4.31
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
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)-1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601476
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605317
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647112
(4E)-1-(2,4-difluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605316
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647460
(4E)-1-(2,4-difluorophenyl)-5-(3-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108605330
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639664
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616380
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577443
(4E)-1-(2,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583074
(4Z)-1-(2,4-difluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605364
(4E)-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108704716

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605338) is (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3F)C2c2cccc(O)c2)c1.
What is the InChIKey of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BEFODEVSFFXHMF-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17F2NO5/c1-32-17-7-3-5-14(11-17)22(29)20-21(13-4-2-6-16(28)10-13)27(24(31)23(20)30)19-9-8-15(25)12-18(19)26/h2-12,21,28-29H,1H3/b22-20+.
What are the key properties of (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 437.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).