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

C32H27ClN2O4 — CID 108714173

IUPAC(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2cccc(C)c2)ccc1Cl
InChIInChI=1S/C32H27ClN2O4/c1-3-39-27-19-22(12-17-26(27)33)30(36)28-29(21-9-7-8-20(2)18-21)35(32(38)31(28)37)25-15-13-24(14-16-25)34-23-10-5-4-6-11-23/h4-19,29,34,36H,3H2,1-2H3/b30-28-
InChIKeyRYKQSPLKIJAKCL-HYOGKJQXSA-N
MW539.03 g/mol
LogP7.42
Rot. Bonds7

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

(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714173) has the molecular formula C32H27ClN2O4 and a molecular weight of 539.03 g/mol. Its IUPAC name is (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108714173
Molecular FormulaC32H27ClN2O4
Molecular Weight539.03 g/mol
Exact Mass538.17
IUPAC Name(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2cccc(C)c2)ccc1Cl
InChIInChI=1S/C32H27ClN2O4/c1-3-39-27-19-22(12-17-26(27)33)30(36)28-29(21-9-7-8-20(2)18-21)35(32(38)31(28)37)25-15-13-24(14-16-25)34-23-10-5-4-6-11-23/h4-19,29,34,36H,3H2,1-2H3/b30-28-
InChIKeyRYKQSPLKIJAKCL-HYOGKJQXSA-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

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669902
(4E)-1-(4-anilinophenyl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714167
(4Z)-1-(4-anilinophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714224
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596112
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618846
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618586
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108670037
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604961
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584285
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108713581
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618647
(4Z)-5-(4-bromophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 108687353

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714173) is (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2cccc(C)c2)ccc1Cl.
What is the InChIKey of (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RYKQSPLKIJAKCL-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H27ClN2O4/c1-3-39-27-19-22(12-17-26(27)33)30(36)28-29(21-9-7-8-20(2)18-21)35(32(38)31(28)37)25-15-13-24(14-16-25)34-23-10-5-4-6-11-23/h4-19,29,34,36H,3H2,1-2H3/b30-28-.
What are the key properties of (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-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 (4Z)-1-(4-anilinophenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).