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

C25H19BrClNO5 — CID 108668935

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)c(C)c3)C2c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C25H19BrClNO5/c1-13-11-15(5-9-18(13)26)23(30)21-22(14-3-7-17(29)8-4-14)28(25(32)24(21)31)16-6-10-20(33-2)19(27)12-16/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyGNSLWMRQZBNOEW-XTQSDGFTSA-N
MW528.79 g/mol
LogP5.75
Rot. Bonds4

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

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108668935) has the molecular formula C25H19BrClNO5 and a molecular weight of 528.79 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108668935
Molecular FormulaC25H19BrClNO5
Molecular Weight528.79 g/mol
Exact Mass527.01
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)c(C)c3)C2c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C25H19BrClNO5/c1-13-11-15(5-9-18(13)26)23(30)21-22(14-3-7-17(29)8-4-14)28(25(32)24(21)31)16-6-10-20(33-2)19(27)12-16/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyGNSLWMRQZBNOEW-XTQSDGFTSA-N
XLogP5.75
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 55.75
H-Bond Donors ≤ 52
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

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668970
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668997
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708260
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679173
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582662
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575898
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668966
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669084
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668948
ethyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708372

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108668935) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)c(C)c3)C2c2ccc(O)cc2)cc1Cl.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GNSLWMRQZBNOEW-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19BrClNO5/c1-13-11-15(5-9-18(13)26)23(30)21-22(14-3-7-17(29)8-4-14)28(25(32)24(21)31)16-6-10-20(33-2)19(27)12-16/h3-12,22,29-30H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.79 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).