5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione

C21H19ClFNO5 — CID 73260067

IUPAC5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)C2c2cccc(Cl)c2)cc1F
InChIInChI=1S/C21H19ClFNO5/c1-29-16-7-6-13(11-15(16)23)19(26)17-18(12-4-2-5-14(22)10-12)24(8-3-9-25)21(28)20(17)27/h2,4-7,10-11,18,25-26H,3,8-9H2,1H3
InChIKeyVGDVRNTVJYJASW-UHFFFAOYSA-N
MW419.84 g/mol
LogP3.29
Rot. Bonds6

About 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione

5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 73260067) has the molecular formula C21H19ClFNO5 and a molecular weight of 419.84 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID73260067
Molecular FormulaC21H19ClFNO5
Molecular Weight419.84 g/mol
Exact Mass419.09
IUPAC Name5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)C2c2cccc(Cl)c2)cc1F
InChIInChI=1S/C21H19ClFNO5/c1-29-16-7-6-13(11-15(16)23)19(26)17-18(12-4-2-5-14(22)10-12)24(8-3-9-25)21(28)20(17)27/h2,4-7,10-11,18,25-26H,3,8-9H2,1H3
InChIKeyVGDVRNTVJYJASW-UHFFFAOYSA-N
XLogP3.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.29
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

(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 27301014
5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[(3-fluoro-4-propan-2-yloxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4532854
(5R)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27300814
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 27305777
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3771022
(5S)-5-(3-bromophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98128036
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3575392
(4E)-5-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 110276895
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5291719
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
(5R)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 27302075
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 3561397

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (CID 73260067) is 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)C2c2cccc(Cl)c2)cc1F.
What is the InChIKey of 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is VGDVRNTVJYJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO5/c1-29-16-7-6-13(11-15(16)23)19(26)17-18(12-4-2-5-14(22)10-12)24(8-3-9-25)21(28)20(17)27/h2,4-7,10-11,18,25-26H,3,8-9H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 419.84 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73260067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).