(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione

C24H18ClNO4 — CID 108639207

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccccc1
InChIInChI=1S/C24H18ClNO4/c1-30-19-13-6-5-12-18(19)26-21(15-8-3-2-4-9-15)20(23(28)24(26)29)22(27)16-10-7-11-17(25)14-16/h2-14,21,27H,1H3/b22-20-
InChIKeyXOERIGLCZPZACM-XDOYNYLZSA-N
MW419.86 g/mol
LogP4.97
Rot. Bonds4

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108639207) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108639207
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccccc1
InChIInChI=1S/C24H18ClNO4/c1-30-19-13-6-5-12-18(19)26-21(15-8-3-2-4-9-15)20(23(28)24(26)29)22(27)16-10-7-11-17(25)14-16/h2-14,21,27H,1H3/b22-20-
InChIKeyXOERIGLCZPZACM-XDOYNYLZSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.97
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)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639215
(4E)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633545
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579221
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711984
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638616
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679128
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630080
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633600
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642547
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704738
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1288431
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639240

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108639207) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione is COc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccccc1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is XOERIGLCZPZACM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-30-19-13-6-5-12-18(19)26-21(15-8-3-2-4-9-15)20(23(28)24(26)29)22(27)16-10-7-11-17(25)14-16/h2-14,21,27H,1H3/b22-20-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 419.86 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108639207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).