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

C25H20ClNO4 — CID 108584239

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C25H20ClNO4/c1-15-4-3-5-17(14-15)22-21(23(28)16-6-8-18(26)9-7-16)24(29)25(30)27(22)19-10-12-20(31-2)13-11-19/h3-14,22,28H,1-2H3/b23-21-
InChIKeyORRUECCEFHFTFP-LNVKXUELSA-N
MW433.89 g/mol
LogP5.28
Rot. Bonds4

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

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584239) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108584239
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C25H20ClNO4/c1-15-4-3-5-17(14-15)22-21(23(28)16-6-8-18(26)9-7-16)24(29)25(30)27(22)19-10-12-20(31-2)13-11-19/h3-14,22,28H,1-2H3/b23-21-
InChIKeyORRUECCEFHFTFP-LNVKXUELSA-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-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108714374
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713156
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584246
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713169
(4Z)-1-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584395
propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108713865
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108670537
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1046714
ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713691
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584367
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618813

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584239) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)cc3)C2c2cccc(C)c2)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ORRUECCEFHFTFP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-15-4-3-5-17(14-15)22-21(23(28)16-6-8-18(26)9-7-16)24(29)25(30)27(22)19-10-12-20(31-2)13-11-19/h3-14,22,28H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-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 (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).