1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone

C18H13ClN2O2 — CID 57396719

IUPAC1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccn1)c1ccc(Cl)nc1
InChIInChI=1S/C18H13ClN2O2/c19-18-9-8-13(11-21-18)16(22)12-23-17-7-2-1-5-14(17)15-6-3-4-10-20-15/h1-11H,12H2
InChIKeyDXXKBWRRNFQTHZ-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.06
Rot. Bonds5

About 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone

1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone (PubChem CID 57396719) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone
PubChem CID57396719
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccn1)c1ccc(Cl)nc1
InChIInChI=1S/C18H13ClN2O2/c19-18-9-8-13(11-21-18)16(22)12-23-17-7-2-1-5-14(17)15-6-3-4-10-20-15/h1-11H,12H2
InChIKeyDXXKBWRRNFQTHZ-UHFFFAOYSA-N
XLogP4.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone 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 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone (CID 57396719) is 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone is O=C(COc1ccccc1-c1ccccn1)c1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone?
The InChIKey is DXXKBWRRNFQTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c19-18-9-8-13(11-21-18)16(22)12-23-17-7-2-1-5-14(17)15-6-3-4-10-20-15/h1-11H,12H2.
What are the key properties of 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone?
1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone has a molecular weight of 324.77 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-2-(2-pyridin-2-ylphenoxy)ethanone is sourced from PubChem (CID 57396719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).