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

C24H15Cl2F2NO5 — CID 108676547

IUPAC(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C24H15Cl2F2NO5/c1-34-13-4-5-15(25)14(10-13)22(31)20-21(11-2-7-19(30)16(26)8-11)29(24(33)23(20)32)12-3-6-17(27)18(28)9-12/h2-10,21,30-31H,1H3/b22-20+
InChIKeyHPNCRUWEKMKLTR-LSDHQDQOSA-N
MW506.29 g/mol
LogP5.61
Rot. Bonds4

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

(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108676547) has the molecular formula C24H15Cl2F2NO5 and a molecular weight of 506.29 g/mol. Its IUPAC name is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
PubChem CID108676547
Molecular FormulaC24H15Cl2F2NO5
Molecular Weight506.29 g/mol
Exact Mass505.03
IUPAC Name(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C24H15Cl2F2NO5/c1-34-13-4-5-15(25)14(10-13)22(31)20-21(11-2-7-19(30)16(26)8-11)29(24(33)23(20)32)12-3-6-17(27)18(28)9-12/h2-10,21,30-31H,1H3/b22-20+
InChIKeyHPNCRUWEKMKLTR-LSDHQDQOSA-N
XLogP5.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.29
LogP ≤ 55.61
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-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676774
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676798
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683222
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676797
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676753
(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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108694303
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108676496
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665477
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602588
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637948

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione (CID 108676547) is (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is HPNCRUWEKMKLTR-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H15Cl2F2NO5/c1-34-13-4-5-15(25)14(10-13)22(31)20-21(11-2-7-19(30)16(26)8-11)29(24(33)23(20)32)12-3-6-17(27)18(28)9-12/h2-10,21,30-31H,1H3/b22-20+.
What are the key properties of (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione?
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 506.29 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108676547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).