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

C25H20ClNO6 — CID 108616703

IUPAC(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)cc2)c(OC)cc1Cl
InChIInChI=1S/C25H20ClNO6/c1-32-19-13-18(26)20(33-2)12-17(19)23(29)21-22(14-8-10-16(28)11-9-14)27(25(31)24(21)30)15-6-4-3-5-7-15/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyVBDLUODUAQQFJD-XTQSDGFTSA-N
MW465.89 g/mol
LogP4.69
Rot. Bonds5

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 108616703) has the molecular formula C25H20ClNO6 and a molecular weight of 465.89 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID108616703
Molecular FormulaC25H20ClNO6
Molecular Weight465.89 g/mol
Exact Mass465.10
IUPAC Name(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)cc2)c(OC)cc1Cl
InChIInChI=1S/C25H20ClNO6/c1-32-19-13-18(26)20(33-2)12-17(19)23(29)21-22(14-8-10-16(28)11-9-14)27(25(31)24(21)30)15-6-4-3-5-7-15/h3-13,22,28-29H,1-2H3/b23-21+
InChIKeyVBDLUODUAQQFJD-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)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108708797
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642395
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596796
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616617
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582543
propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708710
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669014
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668864
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626166
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616687
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108647261

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 108616703) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3)C2c2ccc(O)cc2)c(OC)cc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is VBDLUODUAQQFJD-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20ClNO6/c1-32-19-13-18(26)20(33-2)12-17(19)23(29)21-22(14-8-10-16(28)11-9-14)27(25(31)24(21)30)15-6-4-3-5-7-15/h3-13,22,28-29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108616703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).