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

C24H17ClFNO5 — CID 108676797

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C24H17ClFNO5/c1-32-17-9-7-16(8-10-17)27-21(14-4-11-19(28)18(25)12-14)20(23(30)24(27)31)22(29)13-2-5-15(26)6-3-13/h2-12,21,28-29H,1H3/b22-20-
InChIKeyODGIKETVJWNACS-XDOYNYLZSA-N
MW453.85 g/mol
LogP4.82
Rot. Bonds4

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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108676797) has the molecular formula C24H17ClFNO5 and a molecular weight of 453.85 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108676797
Molecular FormulaC24H17ClFNO5
Molecular Weight453.85 g/mol
Exact Mass453.08
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C24H17ClFNO5/c1-32-17-9-7-16(8-10-17)27-21(14-4-11-19(28)18(25)12-14)20(23(30)24(27)31)22(29)13-2-5-15(26)6-3-13/h2-12,21,28-29H,1H3/b22-20-
InChIKeyODGIKETVJWNACS-XDOYNYLZSA-N
XLogP4.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596832
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676798
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1372137
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676753
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 108697811
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676415
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676774
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575483
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108676797) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ODGIKETVJWNACS-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H17ClFNO5/c1-32-17-9-7-16(8-10-17)27-21(14-4-11-19(28)18(25)12-14)20(23(30)24(27)31)22(29)13-2-5-15(26)6-3-13/h2-12,21,28-29H,1H3/b22-20-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 453.85 g/mol, XLogP of 4.82, 4 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)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108676797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).