(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C24H20BrNO5 — CID 108654321

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccco2)cc1Br
InChIInChI=1S/C24H20BrNO5/c1-13-6-8-16(11-14(13)2)26-21(19-5-4-10-31-19)20(23(28)24(26)29)22(27)15-7-9-18(30-3)17(25)12-15/h4-12,21,27H,1-3H3/b22-20-
InChIKeyRMSVLBZPBNNRGG-XDOYNYLZSA-N
MW482.33 g/mol
LogP5.29
Rot. Bonds4

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108654321) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108654321
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccco2)cc1Br
InChIInChI=1S/C24H20BrNO5/c1-13-6-8-16(11-14(13)2)26-21(19-5-4-10-31-19)20(23(28)24(26)29)22(27)15-7-9-18(30-3)17(25)12-15/h4-12,21,27H,1-3H3/b22-20-
InChIKeyRMSVLBZPBNNRGG-XDOYNYLZSA-N
XLogP5.29
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.29
H-Bond Donors ≤ 51
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

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654234
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606850
N-[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108607806
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652620
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654284
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654258
(4Z)-1-(3,4-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654309
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655135
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655120
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163
(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108607099

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108654321) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccco2)cc1Br.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is RMSVLBZPBNNRGG-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-13-6-8-16(11-14(13)2)26-21(19-5-4-10-31-19)20(23(28)24(26)29)22(27)15-7-9-18(30-3)17(25)12-15/h4-12,21,27H,1-3H3/b22-20-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 482.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108654321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).