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

C32H27ClN2O4 — CID 108714167

IUPAC(4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C32H27ClN2O4/c1-3-39-25-16-17-27(33)26(19-25)30(36)28-29(21-9-7-8-20(2)18-21)35(32(38)31(28)37)24-14-12-23(13-15-24)34-22-10-5-4-6-11-22/h4-19,29,34,36H,3H2,1-2H3/b30-28+
InChIKeyUTGXWTDLYDVWNA-SJCQXOIGSA-N
MW539.03 g/mol
LogP7.42
Rot. Bonds7

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

(4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714167) has the molecular formula C32H27ClN2O4 and a molecular weight of 539.03 g/mol. Its IUPAC name is (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108714167
Molecular FormulaC32H27ClN2O4
Molecular Weight539.03 g/mol
Exact Mass538.17
IUPAC Name(4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2cccc(C)c2)c1
InChIInChI=1S/C32H27ClN2O4/c1-3-39-25-16-17-27(33)26(19-25)30(36)28-29(21-9-7-8-20(2)18-21)35(32(38)31(28)37)24-14-12-23(13-15-24)34-22-10-5-4-6-11-22/h4-19,29,34,36H,3H2,1-2H3/b30-28+
InChIKeyUTGXWTDLYDVWNA-SJCQXOIGSA-N
XLogP7.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 57.42
H-Bond Donors ≤ 52
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]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618593
(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714173
(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-(4-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711787
(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-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629107
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577325
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633461
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666948
methyl 2-[4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681876
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678587
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580963

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714167) is (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2cccc(C)c2)c1.
What is the InChIKey of (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is UTGXWTDLYDVWNA-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H27ClN2O4/c1-3-39-25-16-17-27(33)26(19-25)30(36)28-29(21-9-7-8-20(2)18-21)35(32(38)31(28)37)24-14-12-23(13-15-24)34-22-10-5-4-6-11-22/h4-19,29,34,36H,3H2,1-2H3/b30-28+.
What are the key properties of (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 539.03 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).