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

C27H23Cl2NO5 — CID 108678587

IUPAC(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OCC)ccc3Cl)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H23Cl2NO5/c1-3-34-19-7-5-6-18(14-19)30-24(16-8-10-17(28)11-9-16)23(26(32)27(30)33)25(31)21-15-20(35-4-2)12-13-22(21)29/h5-15,24,31H,3-4H2,1-2H3/b25-23+
InChIKeyVGSQCYBVFPUAHH-WJTDDFOZSA-N
MW512.39 g/mol
LogP6.42
Rot. Bonds7

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108678587) has the molecular formula C27H23Cl2NO5 and a molecular weight of 512.39 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108678587
Molecular FormulaC27H23Cl2NO5
Molecular Weight512.39 g/mol
Exact Mass511.10
IUPAC Name(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OCC)ccc3Cl)C2c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H23Cl2NO5/c1-3-34-19-7-5-6-18(14-19)30-24(16-8-10-17(28)11-9-16)23(26(32)27(30)33)25(31)21-15-20(35-4-2)12-13-22(21)29/h5-15,24,31H,3-4H2,1-2H3/b25-23+
InChIKeyVGSQCYBVFPUAHH-WJTDDFOZSA-N
XLogP6.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 56.42
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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108670939
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580963
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108613233
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679279
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1,5-bis(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675494
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108674592
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629107
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582295
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
propyl 3-[(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678158
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108678587) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OCC)ccc3Cl)C2c2ccc(Cl)cc2)c1.
What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VGSQCYBVFPUAHH-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23Cl2NO5/c1-3-34-19-7-5-6-18(14-19)30-24(16-8-10-17(28)11-9-16)23(26(32)27(30)33)25(31)21-15-20(35-4-2)12-13-22(21)29/h5-15,24,31H,3-4H2,1-2H3/b25-23+.
What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.39 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108678587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).