(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

C27H24FNO4 — CID 108645082

IUPAC(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)cc1
InChIInChI=1S/C27H24FNO4/c1-3-16-33-19-14-12-18(13-15-19)25(30)23-24(20-9-5-6-10-21(20)28)29(27(32)26(23)31)22-11-7-4-8-17(22)2/h4-15,24,30H,3,16H2,1-2H3/b25-23+
InChIKeyLLXGYPISDJBZRW-WJTDDFOZSA-N
MW445.49 g/mol
LogP5.55
Rot. Bonds6

About (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108645082) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108645082
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)cc1
InChIInChI=1S/C27H24FNO4/c1-3-16-33-19-14-12-18(13-15-19)25(30)23-24(20-9-5-6-10-21(20)28)29(27(32)26(23)31)22-11-7-4-8-17(22)2/h4-15,24,30H,3,16H2,1-2H3/b25-23+
InChIKeyLLXGYPISDJBZRW-WJTDDFOZSA-N
XLogP5.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.55
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

(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644401
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108655594
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662170
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651216
(4E)-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108642337
(4E)-1-(2,5-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638717
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4628074
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616905
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651253
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633150
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645042
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6118155

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108645082) is (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3C)C2c2ccccc2F)cc1.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is LLXGYPISDJBZRW-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-3-16-33-19-14-12-18(13-15-19)25(30)23-24(20-9-5-6-10-21(20)28)29(27(32)26(23)31)22-11-7-4-8-17(22)2/h4-15,24,30H,3,16H2,1-2H3/b25-23+.
What are the key properties of (4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 445.49 g/mol, XLogP of 5.55, 6 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-(4-propoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).