(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C24H19Cl2NO6 — CID 108596873

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C24H19Cl2NO6/c1-2-32-14-6-7-17(25)16(11-14)22(29)20-21(13-5-8-19(28)18(26)10-13)27(24(31)23(20)30)12-15-4-3-9-33-15/h3-11,21,28-29H,2,12H2,1H3/b22-20+
InChIKeyOINLZMLHHQDQTH-LSDHQDQOSA-N
MW488.32 g/mol
LogP5.31
Rot. Bonds6

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108596873) has the molecular formula C24H19Cl2NO6 and a molecular weight of 488.32 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108596873
Molecular FormulaC24H19Cl2NO6
Molecular Weight488.32 g/mol
Exact Mass487.06
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C24H19Cl2NO6/c1-2-32-14-6-7-17(25)16(11-14)22(29)20-21(13-5-8-19(28)18(26)10-13)27(24(31)23(20)30)12-15-4-3-9-33-15/h3-11,21,28-29H,2,12H2,1H3/b22-20+
InChIKeyOINLZMLHHQDQTH-LSDHQDQOSA-N
XLogP5.31
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.32
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596451
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108595258
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108596914
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596923
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108596882
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608340
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 41066838
(4E)-5-(3-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6120969
(4E,5R)-5-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98386331
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98317884
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5292741
5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3800874

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108596873) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)C2c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is OINLZMLHHQDQTH-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H19Cl2NO6/c1-2-32-14-6-7-17(25)16(11-14)22(29)20-21(13-5-8-19(28)18(26)10-13)27(24(31)23(20)30)12-15-4-3-9-33-15/h3-11,21,28-29H,2,12H2,1H3/b22-20+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 488.32 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).