(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H19ClFNO5 — CID 108694248

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C25H19ClFNO5/c1-33-20-5-3-2-4-17(20)23(30)21-22(15-8-11-19(29)18(26)12-15)28(25(32)24(21)31)13-14-6-9-16(27)10-7-14/h2-12,22,29-30H,13H2,1H3/b23-21-
InChIKeyLPOWRFGXEZZQEG-LNVKXUELSA-N
MW467.88 g/mol
LogP4.82
Rot. Bonds5

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108694248) has the molecular formula C25H19ClFNO5 and a molecular weight of 467.88 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108694248
Molecular FormulaC25H19ClFNO5
Molecular Weight467.88 g/mol
Exact Mass467.09
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C25H19ClFNO5/c1-33-20-5-3-2-4-17(20)23(30)21-22(15-8-11-19(29)18(26)12-15)28(25(32)24(21)31)13-14-6-9-16(27)10-7-14/h2-12,22,29-30H,13H2,1H3/b23-21-
InChIKeyLPOWRFGXEZZQEG-LNVKXUELSA-N
XLogP4.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.82
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)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108694303
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694268
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694270
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108640915
(4Z)-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711252
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108601776
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694936
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108694285
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108704986
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596858
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695197
(4E)-5-(4-tert-butylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108691679

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108694248) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)c(Cl)c1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LPOWRFGXEZZQEG-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19ClFNO5/c1-33-20-5-3-2-4-17(20)23(30)21-22(15-8-11-19(29)18(26)12-15)28(25(32)24(21)31)13-14-6-9-16(27)10-7-14/h2-12,22,29-30H,13H2,1H3/b23-21-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 467.88 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).