(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione

C22H21BrClNO4 — CID 108637146

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C22H21BrClNO4/c1-3-4-9-25-19(13-6-8-17(26)16(24)11-13)18(21(28)22(25)29)20(27)14-5-7-15(23)12(2)10-14/h5-8,10-11,19,26-27H,3-4,9H2,1-2H3/b20-18-
InChIKeyFHRJMHBLIIJZHW-ZZEZOPTASA-N
MW478.77 g/mol
LogP5.34
Rot. Bonds5

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108637146) has the molecular formula C22H21BrClNO4 and a molecular weight of 478.77 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108637146
Molecular FormulaC22H21BrClNO4
Molecular Weight478.77 g/mol
Exact Mass477.03
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C22H21BrClNO4/c1-3-4-9-25-19(13-6-8-17(26)16(24)11-13)18(21(28)22(25)29)20(27)14-5-7-15(23)12(2)10-14/h5-8,10-11,19,26-27H,3-4,9H2,1-2H3/b20-18-
InChIKeyFHRJMHBLIIJZHW-ZZEZOPTASA-N
XLogP5.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 55.34
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)-1-butyl-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108637185
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108641620
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-pentylpyrrolidine-2,3-dione
CID 108615923
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108597100
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621517
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641488
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586719
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108637252
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664616
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108637284
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-butyl-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108664018
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108635708

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108637146) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1ccc(O)c(Cl)c1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FHRJMHBLIIJZHW-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H21BrClNO4/c1-3-4-9-25-19(13-6-8-17(26)16(24)11-13)18(21(28)22(25)29)20(27)14-5-7-15(23)12(2)10-14/h5-8,10-11,19,26-27H,3-4,9H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 478.77 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-butyl-5-(3-chloro-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).