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

C25H20ClNO6 — CID 108582197

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H20ClNO6/c1-32-18-10-6-16(7-11-18)27-22(14-3-8-17(28)9-4-14)21(24(30)25(27)31)23(29)19-13-15(26)5-12-20(19)33-2/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyFJQHGCSCKIZWGW-XTQSDGFTSA-N
MW465.89 g/mol
LogP4.69
Rot. Bonds5

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582197) has the molecular formula C25H20ClNO6 and a molecular weight of 465.89 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582197
Molecular FormulaC25H20ClNO6
Molecular Weight465.89 g/mol
Exact Mass465.10
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H20ClNO6/c1-32-18-10-6-16(7-11-18)27-22(14-3-8-17(28)9-4-14)21(24(30)25(27)31)23(29)19-13-15(26)5-12-20(19)33-2/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyFJQHGCSCKIZWGW-XTQSDGFTSA-N
XLogP4.69
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.69
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575717
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582023
ethyl 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697519
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582543
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616820
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582552
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669155
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108707905
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108582197) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FJQHGCSCKIZWGW-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20ClNO6/c1-32-18-10-6-16(7-11-18)27-22(14-3-8-17(28)9-4-14)21(24(30)25(27)31)23(29)19-13-15(26)5-12-20(19)33-2/h3-13,22,28-29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.89 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).