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

C28H26ClNO4 — CID 108679557

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C28H26ClNO4/c1-4-34-23-10-6-9-22(16-23)30-25(19-13-11-18(12-14-19)17(2)3)24(27(32)28(30)33)26(31)20-7-5-8-21(29)15-20/h5-17,25,31H,4H2,1-3H3/b26-24+
InChIKeyRIURMIMFZIOOSY-SHHOIMCASA-N
MW475.97 g/mol
LogP6.49
Rot. Bonds6

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679557) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108679557
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C28H26ClNO4/c1-4-34-23-10-6-9-22(16-23)30-25(19-13-11-18(12-14-19)17(2)3)24(27(32)28(30)33)26(31)20-7-5-8-21(29)15-20/h5-17,25,31H,4H2,1-3H3/b26-24+
InChIKeyRIURMIMFZIOOSY-SHHOIMCASA-N
XLogP6.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.49
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

(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679566
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679554
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679883
(4Z)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679589
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679532
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596216
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675494
(4E)-1,5-bis(3-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675453

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679557) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(Cl)c3)C2c2ccc(C(C)C)cc2)c1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RIURMIMFZIOOSY-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-4-34-23-10-6-9-22(16-23)30-25(19-13-11-18(12-14-19)17(2)3)24(27(32)28(30)33)26(31)20-7-5-8-21(29)15-20/h5-17,25,31H,4H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.97 g/mol, XLogP of 6.49, 6 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-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).