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

C25H20ClNO4 — CID 108606544

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C25H20ClNO4/c1-15-6-3-4-9-20(15)22-21(23(28)16-7-5-8-17(26)14-16)24(29)25(30)27(22)18-10-12-19(31-2)13-11-18/h3-14,22,28H,1-2H3/b23-21+
InChIKeyYWLKVKBVYMTBJJ-XTQSDGFTSA-N
MW433.89 g/mol
LogP5.28
Rot. Bonds4

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108606544) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108606544
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccccc2C)cc1
InChIInChI=1S/C25H20ClNO4/c1-15-6-3-4-9-20(15)22-21(23(28)16-7-5-8-17(26)14-16)24(29)25(30)27(22)18-10-12-19(31-2)13-11-18/h3-14,22,28H,1-2H3/b23-21+
InChIKeyYWLKVKBVYMTBJJ-XTQSDGFTSA-N
XLogP5.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576186
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606514
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606283
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606535
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606574
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610451
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606529
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606538
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677508
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methyl-1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108686589
(4E)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684601

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108606544) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccccc2C)cc1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is YWLKVKBVYMTBJJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-15-6-3-4-9-20(15)22-21(23(28)16-7-5-8-17(26)14-16)24(29)25(30)27(22)18-10-12-19(31-2)13-11-18/h3-14,22,28H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.89 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108606544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).