cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one

C24H24F2O3 — CID 158989838

IUPACcyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one
SMILESO=C1CCC/C1=C\c1ccc(F)cc1.O=C1CCCC1.O=Cc1ccc(F)cc1
InChIInChI=1S/C12H11FO.C7H5FO.C5H8O/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;8-7-3-1-6(5-9)2-4-7;6-5-3-1-2-4-5/h4-8H,1-3H2;1-5H;1-4H2/b10-8+;;
InChIKeyJQAFKADXAUYFPP-PIHABLKOSA-N
MW398.45 g/mol
LogP5.73
Rot. Bonds2

About cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one

cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one (PubChem CID 158989838) has the molecular formula C24H24F2O3 and a molecular weight of 398.45 g/mol. Its IUPAC name is cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Namecyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one
PubChem CID158989838
Molecular FormulaC24H24F2O3
Molecular Weight398.45 g/mol
Exact Mass398.17
IUPAC Namecyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one
SMILESO=C1CCC/C1=C\c1ccc(F)cc1.O=C1CCCC1.O=Cc1ccc(F)cc1
InChIInChI=1S/C12H11FO.C7H5FO.C5H8O/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;8-7-3-1-6(5-9)2-4-7;6-5-3-1-2-4-5/h4-8H,1-3H2;1-5H;1-4H2/b10-8+;;
InChIKeyJQAFKADXAUYFPP-PIHABLKOSA-N
XLogP5.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one (CID 158989838) is cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one is O=C1CCC/C1=C\c1ccc(F)cc1.O=C1CCCC1.O=Cc1ccc(F)cc1.
What is the InChIKey of cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one?
The InChIKey is JQAFKADXAUYFPP-PIHABLKOSA-N. The full InChI is InChI=1S/C12H11FO.C7H5FO.C5H8O/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14;8-7-3-1-6(5-9)2-4-7;6-5-3-1-2-4-5/h4-8H,1-3H2;1-5H;1-4H2/b10-8+;;.
What are the key properties of cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one?
cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one has a molecular weight of 398.45 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanone;4-fluorobenzaldehyde;(2E)-2-[(4-fluorophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 158989838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).