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

C27H24ClNO5 — CID 108675494

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(OCC)c2)c1
InChIInChI=1S/C27H24ClNO5/c1-3-33-21-9-5-7-18(15-21)24-23(25(30)17-11-13-19(28)14-12-17)26(31)27(32)29(24)20-8-6-10-22(16-20)34-4-2/h5-16,24,30H,3-4H2,1-2H3/b25-23+
InChIKeyWDYUJKRLIFNTCJ-WJTDDFOZSA-N
MW477.94 g/mol
LogP5.76
Rot. Bonds7

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108675494) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108675494
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(OCC)c2)c1
InChIInChI=1S/C27H24ClNO5/c1-3-33-21-9-5-7-18(15-21)24-23(25(30)17-11-13-19(28)14-12-17)26(31)27(32)29(24)20-8-6-10-22(16-20)34-4-2/h5-16,24,30H,3-4H2,1-2H3/b25-23+
InChIKeyWDYUJKRLIFNTCJ-WJTDDFOZSA-N
XLogP5.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.76
H-Bond Donors ≤ 51
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666202
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108676063
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721417
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712566
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4E)-1,5-bis(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675453
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108675494) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cccc(OCC)c2)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WDYUJKRLIFNTCJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-3-33-21-9-5-7-18(15-21)24-23(25(30)17-11-13-19(28)14-12-17)26(31)27(32)29(24)20-8-6-10-22(16-20)34-4-2/h5-16,24,30H,3-4H2,1-2H3/b25-23+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 477.94 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108675494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).