(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione

C26H23ClN2O4 — CID 108580952

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H23ClN2O4/c1-28(2)18-12-9-16(10-13-18)23-22(24(30)20-15-17(27)11-14-21(20)33-3)25(31)26(32)29(23)19-7-5-4-6-8-19/h4-15,23,30H,1-3H3/b24-22+
InChIKeyWYLZIYKFUXYONG-ZNTNEXAZSA-N
MW462.93 g/mol
LogP5.04
Rot. Bonds5

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108580952) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
PubChem CID108580952
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H23ClN2O4/c1-28(2)18-12-9-16(10-13-18)23-22(24(30)20-15-17(27)11-14-21(20)33-3)25(31)26(32)29(23)19-7-5-4-6-8-19/h4-15,23,30H,1-3H3/b24-22+
InChIKeyWYLZIYKFUXYONG-ZNTNEXAZSA-N
XLogP5.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.04
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581036
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108581122
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580968
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706703
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715460
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581058
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108597978
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644868
(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678233
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione (CID 108580952) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is WYLZIYKFUXYONG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-28(2)18-12-9-16(10-13-18)23-22(24(30)20-15-17(27)11-14-21(20)33-3)25(31)26(32)29(23)19-7-5-4-6-8-19/h4-15,23,30H,1-3H3/b24-22+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 462.93 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108580952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).