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

C24H22FN3O5 — CID 3575392

IUPAC4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc(O)c2)cc1F
InChIInChI=1S/C24H22FN3O5/c1-33-19-7-6-16(13-18(19)25)22(30)20-21(15-4-2-5-17(29)12-15)28(24(32)23(20)31)10-3-9-27-11-8-26-14-27/h2,4-8,11-14,21,29-30H,3,9-10H2,1H3
InChIKeyLXCDQPGRWJWQNZ-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.25
Rot. Bonds7

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

4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3575392) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID3575392
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc(O)c2)cc1F
InChIInChI=1S/C24H22FN3O5/c1-33-19-7-6-16(13-18(19)25)22(30)20-21(15-4-2-5-17(29)12-15)28(24(32)23(20)31)10-3-9-27-11-8-26-14-27/h2,4-8,11-14,21,29-30H,3,9-10H2,1H3
InChIKeyLXCDQPGRWJWQNZ-UHFFFAOYSA-N
XLogP3.25
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,5S)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98359691
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3359780
(5R)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 27302075
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 74635137
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3332266
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6614954
(4E,5S)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98319951
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5146929
(4E,5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98375356
(5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1191032
(4E,5R)-5-(3-bromophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5451359
5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 73260067

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 3575392) is 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2cccc(O)c2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is LXCDQPGRWJWQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-33-19-7-6-16(13-18(19)25)22(30)20-21(15-4-2-5-17(29)12-15)28(24(32)23(20)31)10-3-9-27-11-8-26-14-27/h2,4-8,11-14,21,29-30H,3,9-10H2,1H3.
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 451.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3575392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).