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

C27H23Cl2NO4 — CID 108684881

IUPAC(4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2ccccc2C)cc1C
InChIInChI=1S/C27H23Cl2NO4/c1-4-34-22-12-9-17(13-16(22)3)25(31)23-24(19-8-6-5-7-15(19)2)30(27(33)26(23)32)18-10-11-20(28)21(29)14-18/h5-14,24,31H,4H2,1-3H3/b25-23+
InChIKeyXXUPVHJIWZYSRX-WJTDDFOZSA-N
MW496.39 g/mol
LogP6.64
Rot. Bonds5

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

(4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684881) has the molecular formula C27H23Cl2NO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108684881
Molecular FormulaC27H23Cl2NO4
Molecular Weight496.39 g/mol
Exact Mass495.10
IUPAC Name(4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2ccccc2C)cc1C
InChIInChI=1S/C27H23Cl2NO4/c1-4-34-22-12-9-17(13-16(22)3)25(31)23-24(19-8-6-5-7-15(19)2)30(27(33)26(23)32)18-10-11-20(28)21(29)14-18/h5-14,24,31H,4H2,1-3H3/b25-23+
InChIKeyXXUPVHJIWZYSRX-WJTDDFOZSA-N
XLogP6.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 56.64
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606179
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108684533
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684822
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684895
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651033
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669085
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108670037
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669084
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108681760
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606513
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651034
4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 74637952

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108684881) is (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2ccccc2C)cc1C.
What is the InChIKey of (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XXUPVHJIWZYSRX-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23Cl2NO4/c1-4-34-22-12-9-17(13-16(22)3)25(31)23-24(19-8-6-5-7-15(19)2)30(27(33)26(23)32)18-10-11-20(28)21(29)14-18/h5-14,24,31H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.39 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).