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

C27H24ClNO5 — CID 108582475

IUPAC(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccc(O)cc2)ccc1Cl
InChIInChI=1S/C27H24ClNO5/c1-4-34-22-14-18(10-13-20(22)28)25(31)23-24(17-8-11-19(30)12-9-17)29(27(33)26(23)32)21-7-5-6-15(2)16(21)3/h5-14,24,30-31H,4H2,1-3H3/b25-23+
InChIKeyGMJWSLRFJCBXFQ-WJTDDFOZSA-N
MW477.94 g/mol
LogP5.69
Rot. Bonds5

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582475) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582475
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccc(O)cc2)ccc1Cl
InChIInChI=1S/C27H24ClNO5/c1-4-34-22-14-18(10-13-20(22)28)25(31)23-24(17-8-11-19(30)12-9-17)29(27(33)26(23)32)21-7-5-6-15(2)16(21)3/h5-14,24,30-31H,4H2,1-3H3/b25-23+
InChIKeyGMJWSLRFJCBXFQ-WJTDDFOZSA-N
XLogP5.69
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,3-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582471
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582505
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638429
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582483
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583170
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642306
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582525
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632771
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576069
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595106
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668859
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604961

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582475) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccc(O)cc2)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GMJWSLRFJCBXFQ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-4-34-22-14-18(10-13-20(22)28)25(31)23-24(17-8-11-19(30)12-9-17)29(27(33)26(23)32)21-7-5-6-15(2)16(21)3/h5-14,24,30-31H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 477.94 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).