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

C26H22ClNO4 — CID 108598809

IUPAC(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccccc2)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-32-20-13-10-18(11-14-20)24(29)22-23(17-7-5-4-6-8-17)28(26(31)25(22)30)21-15-19(27)12-9-16(21)2/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyAPSJJXXEABFKAU-ZNTNEXAZSA-N
MW447.92 g/mol
LogP5.67
Rot. Bonds5

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

(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598809) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598809
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccccc2)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-32-20-13-10-18(11-14-20)24(29)22-23(17-7-5-4-6-8-17)28(26(31)25(22)30)21-15-19(27)12-9-16(21)2/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyAPSJJXXEABFKAU-ZNTNEXAZSA-N
XLogP5.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.67
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-(2,5-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638716
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598770
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598813
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595106
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716031
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638717
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712171
(4Z)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598769
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598809) is (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccccc2)cc1.
What is the InChIKey of (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is APSJJXXEABFKAU-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-3-32-20-13-10-18(11-14-20)24(29)22-23(17-7-5-4-6-8-17)28(26(31)25(22)30)21-15-19(27)12-9-16(21)2/h4-15,23,29H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 447.92 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).