4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C24H21ClFN3O4 — CID 3332266

IUPAC4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccccc2F)cc1Cl
InChIInChI=1S/C24H21ClFN3O4/c1-33-19-8-7-15(13-17(19)25)22(30)20-21(16-5-2-3-6-18(16)26)29(24(32)23(20)31)11-4-10-28-12-9-27-14-28/h2-3,5-9,12-14,21,30H,4,10-11H2,1H3
InChIKeyBYWWLBXZRYDMGK-UHFFFAOYSA-N
MW469.90 g/mol
LogP4.20
Rot. Bonds7

About 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3332266) has the molecular formula C24H21ClFN3O4 and a molecular weight of 469.90 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID3332266
Molecular FormulaC24H21ClFN3O4
Molecular Weight469.90 g/mol
Exact Mass469.12
IUPAC Name4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccccc2F)cc1Cl
InChIInChI=1S/C24H21ClFN3O4/c1-33-19-8-7-15(13-17(19)25)22(30)20-21(16-5-2-3-6-18(16)26)29(24(32)23(20)31)11-4-10-28-12-9-27-14-28/h2-3,5-9,12-14,21,30H,4,10-11H2,1H3
InChIKeyBYWWLBXZRYDMGK-UHFFFAOYSA-N
XLogP4.20
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 1125618
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3644417
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6996629
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2917696
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3842945
5-(2,3-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2918571
(4E,5S)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98359691
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 40905165
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5443989
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3575392
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98353516

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 3332266) is 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccccc2F)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is BYWWLBXZRYDMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4/c1-33-19-8-7-15(13-17(19)25)22(30)20-21(16-5-2-3-6-18(16)26)29(24(32)23(20)31)11-4-10-28-12-9-27-14-28/h2-3,5-9,12-14,21,30H,4,10-11H2,1H3.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 469.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3332266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).