(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H18Cl2N2O4 — CID 108591321

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2C)C1c1cccnc1
InChIInChI=1S/C24H18Cl2N2O4/c1-13-17(26)6-3-7-18(13)28-21(14-5-4-10-27-12-14)20(23(30)24(28)31)22(29)16-11-15(25)8-9-19(16)32-2/h3-12,21,29H,1-2H3/b22-20+
InChIKeyQHGLDYWNBCZNJT-LSDHQDQOSA-N
MW469.32 g/mol
LogP5.33
Rot. Bonds4

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591321) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591321
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2C)C1c1cccnc1
InChIInChI=1S/C24H18Cl2N2O4/c1-13-17(26)6-3-7-18(13)28-21(14-5-4-10-27-12-14)20(23(30)24(28)31)22(29)16-11-15(25)8-9-19(16)32-2/h3-12,21,29H,1-2H3/b22-20+
InChIKeyQHGLDYWNBCZNJT-LSDHQDQOSA-N
XLogP5.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.33
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]-1-(2,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630222
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629669
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591848
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629356
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591368
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590712
(4E,5S)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98353921
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633884
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593842
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629552
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629670
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630416

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591321) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2C)C1c1cccnc1.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is QHGLDYWNBCZNJT-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c1-13-17(26)6-3-7-18(13)28-21(14-5-4-10-27-12-14)20(23(30)24(28)31)22(29)16-11-15(25)8-9-19(16)32-2/h3-12,21,29H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 469.32 g/mol, XLogP of 5.33, 4 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]-1-(3-chloro-2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).