(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C22H14BrCl2NO4 — CID 6121353

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrCl2NO4/c23-14-6-3-12(4-7-14)20(27)18-19(13-5-8-16(24)17(25)10-13)26(22(29)21(18)28)11-15-2-1-9-30-15/h1-10,19,27H,11H2/b20-18+
InChIKeyJBLUVBSZNLKSSL-CZIZESTLSA-N
MW507.17 g/mol
LogP5.97
Rot. Bonds4

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6121353) has the molecular formula C22H14BrCl2NO4 and a molecular weight of 507.17 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID6121353
Molecular FormulaC22H14BrCl2NO4
Molecular Weight507.17 g/mol
Exact Mass504.95
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrCl2NO4/c23-14-6-3-12(4-7-14)20(27)18-19(13-5-8-16(24)17(25)10-13)26(22(29)21(18)28)11-15-2-1-9-30-15/h1-10,19,27H,11H2/b20-18+
InChIKeyJBLUVBSZNLKSSL-CZIZESTLSA-N
XLogP5.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.17
LogP ≤ 55.97
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

(4E,5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166335
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 6169500
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617059
(5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923603
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450
(4E,5R)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98322645
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612394
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612400
4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2935406
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1297840
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595258
(4E,5S)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98375532

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 6121353) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)C(c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JBLUVBSZNLKSSL-CZIZESTLSA-N. The full InChI is InChI=1S/C22H14BrCl2NO4/c23-14-6-3-12(4-7-14)20(27)18-19(13-5-8-16(24)17(25)10-13)26(22(29)21(18)28)11-15-2-1-9-30-15/h1-10,19,27H,11H2/b20-18+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 507.17 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).