(E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one

C15H11ClFNO — CID 174466679

IUPAC(E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one
SMILESO=C(C/C=C/c1ccc(F)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C15H11ClFNO/c16-15-10-12(8-9-18-15)14(19)3-1-2-11-4-6-13(17)7-5-11/h1-2,4-10H,3H2/b2-1+
InChIKeyAFQGFUNKQCRDBD-OWOJBTEDSA-N
MW275.71 g/mol
LogP4.16
Rot. Bonds4

About (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one

(E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one (PubChem CID 174466679) has the molecular formula C15H11ClFNO and a molecular weight of 275.71 g/mol. Its IUPAC name is (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one
PubChem CID174466679
Molecular FormulaC15H11ClFNO
Molecular Weight275.71 g/mol
Exact Mass275.05
IUPAC Name(E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one
SMILESO=C(C/C=C/c1ccc(F)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C15H11ClFNO/c16-15-10-12(8-9-18-15)14(19)3-1-2-11-4-6-13(17)7-5-11/h1-2,4-10H,3H2/b2-1+
InChIKeyAFQGFUNKQCRDBD-OWOJBTEDSA-N
XLogP4.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-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 (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one?
The IUPAC name of (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one (CID 174466679) is (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one.
What is the SMILES notation for (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one?
The canonical SMILES for (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one is O=C(C/C=C/c1ccc(F)cc1)c1ccnc(Cl)c1.
What is the InChIKey of (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one?
The InChIKey is AFQGFUNKQCRDBD-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H11ClFNO/c16-15-10-12(8-9-18-15)14(19)3-1-2-11-4-6-13(17)7-5-11/h1-2,4-10H,3H2/b2-1+.
What are the key properties of (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one?
(E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one has a molecular weight of 275.71 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)but-3-en-1-one is sourced from PubChem (CID 174466679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).