(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione

C28H26BrNO7 — CID 108716149

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccc(O)c(OCC)c2)cc1
InChIInChI=1S/C28H26BrNO7/c1-4-36-19-10-8-18(9-11-19)30-25(16-6-12-21(31)23(15-16)37-5-2)24(27(33)28(30)34)26(32)17-7-13-22(35-3)20(29)14-17/h6-15,25,31-32H,4-5H2,1-3H3/b26-24-
InChIKeyZWLNGXCSZBEOND-LCUIJRPUSA-N
MW568.42 g/mol
LogP5.59
Rot. Bonds8

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108716149) has the molecular formula C28H26BrNO7 and a molecular weight of 568.42 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108716149
Molecular FormulaC28H26BrNO7
Molecular Weight568.42 g/mol
Exact Mass567.09
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccc(O)c(OCC)c2)cc1
InChIInChI=1S/C28H26BrNO7/c1-4-36-19-10-8-18(9-11-19)30-25(16-6-12-21(31)23(15-16)37-5-2)24(27(33)28(30)34)26(32)17-7-13-22(35-3)20(29)14-17/h6-15,25,31-32H,4-5H2,1-3H3/b26-24-
InChIKeyZWLNGXCSZBEOND-LCUIJRPUSA-N
XLogP5.59
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.42
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716094
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98374244
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716138
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715486
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606676
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716096
4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670644
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701207
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701181
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
4-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670615
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715420

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108716149) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccc(O)c(OCC)c2)cc1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZWLNGXCSZBEOND-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26BrNO7/c1-4-36-19-10-8-18(9-11-19)30-25(16-6-12-21(31)23(15-16)37-5-2)24(27(33)28(30)34)26(32)17-7-13-22(35-3)20(29)14-17/h6-15,25,31-32H,4-5H2,1-3H3/b26-24-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 568.42 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108716149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).