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

C25H18Cl3NO4 — CID 108676713

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H18Cl3NO4/c1-2-13-3-7-16(8-4-13)29-22(14-6-10-20(30)19(28)11-14)21(24(32)25(29)33)23(31)15-5-9-17(26)18(27)12-15/h3-12,22,30-31H,2H2,1H3/b23-21-
InChIKeyYAHCXSAUESMBFU-LNVKXUELSA-N
MW502.78 g/mol
LogP6.54
Rot. Bonds4

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

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108676713) has the molecular formula C25H18Cl3NO4 and a molecular weight of 502.78 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID108676713
Molecular FormulaC25H18Cl3NO4
Molecular Weight502.78 g/mol
Exact Mass501.03
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H18Cl3NO4/c1-2-13-3-7-16(8-4-13)29-22(14-6-10-20(30)19(28)11-14)21(24(32)25(29)33)23(31)15-5-9-17(26)18(27)12-15/h3-12,22,30-31H,2H2,1H3/b23-21-
InChIKeyYAHCXSAUESMBFU-LNVKXUELSA-N
XLogP6.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676709
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710255
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676718
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677061
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596783
(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582134
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632671
(4Z)-1-butyl-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108637185
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638356
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674974
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596803
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597233

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108676713) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is YAHCXSAUESMBFU-LNVKXUELSA-N. The full InChI is InChI=1S/C25H18Cl3NO4/c1-2-13-3-7-16(8-4-13)29-22(14-6-10-20(30)19(28)11-14)21(24(32)25(29)33)23(31)15-5-9-17(26)18(27)12-15/h3-12,22,30-31H,2H2,1H3/b23-21-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.78 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108676713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).