(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

C25H28FNO4 — CID 108645967

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccccc1F
InChIInChI=1S/C25H28FNO4/c1-5-6-9-12-27-21(17-10-7-8-11-19(17)26)20(23(29)25(27)30)22(28)18-14-15(2)13-16(3)24(18)31-4/h7-8,10-11,13-14,21,28H,5-6,9,12H2,1-4H3/b22-20+
InChIKeyACXFEDFNWVUOFR-LSDHQDQOSA-N
MW425.50 g/mol
LogP5.06
Rot. Bonds7

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108645967) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108645967
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccccc1F
InChIInChI=1S/C25H28FNO4/c1-5-6-9-12-27-21(17-10-7-8-11-19(17)26)20(23(29)25(27)30)22(28)18-14-15(2)13-16(3)24(18)31-4/h7-8,10-11,13-14,21,28H,5-6,9,12H2,1-4H3/b22-20+
InChIKeyACXFEDFNWVUOFR-LSDHQDQOSA-N
XLogP5.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108645999
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652332
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108652300
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108645377
(4E)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6065674
(4E,5R)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98330607
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98333751
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603115
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640680
(4E)-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108680587
(4E)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108602811

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108645967) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccccc1F.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is ACXFEDFNWVUOFR-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-5-6-9-12-27-21(17-10-7-8-11-19(17)26)20(23(29)25(27)30)22(28)18-14-15(2)13-16(3)24(18)31-4/h7-8,10-11,13-14,21,28H,5-6,9,12H2,1-4H3/b22-20+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 425.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108645967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).