(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C22H22BrNO4 — CID 108614815

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccccc1OC
InChIInChI=1S/C22H22BrNO4/c1-3-4-13-24-19(16-7-5-6-8-17(16)28-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h5-12,19,25H,3-4,13H2,1-2H3/b20-18-
InChIKeyXGEQPFSSXUYHRS-ZZEZOPTASA-N
MW444.33 g/mol
LogP4.68
Rot. Bonds6

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614815) has the molecular formula C22H22BrNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108614815
Molecular FormulaC22H22BrNO4
Molecular Weight444.33 g/mol
Exact Mass443.07
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccccc1OC
InChIInChI=1S/C22H22BrNO4/c1-3-4-13-24-19(16-7-5-6-8-17(16)28-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h5-12,19,25H,3-4,13H2,1-2H3/b20-18-
InChIKeyXGEQPFSSXUYHRS-ZZEZOPTASA-N
XLogP4.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
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

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605466
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108614986
(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 44862665
(4E)-1-butyl-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614787
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614907
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28587435
1-[3-(dibutylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 3588721
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614580
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615148
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 28819076
4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 4291391
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614613

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614815) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccccc1OC.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XGEQPFSSXUYHRS-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22BrNO4/c1-3-4-13-24-19(16-7-5-6-8-17(16)28-2)18(21(26)22(24)27)20(25)14-9-11-15(23)12-10-14/h5-12,19,25H,3-4,13H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 444.33 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).