3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one

C19H14ClFN2O — CID 163399022

IUPAC3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)nc1)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C19H14ClFN2O/c20-19-6-2-13(12-23-19)1-5-18(24)16-4-3-15(11-17(16)21)14-7-9-22-10-8-14/h2-4,6-12H,1,5H2
InChIKeyMPKIODHWUBBUQS-UHFFFAOYSA-N
MW340.79 g/mol
LogP4.75
Rot. Bonds5

About 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one

3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one (PubChem CID 163399022) has the molecular formula C19H14ClFN2O and a molecular weight of 340.79 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one
PubChem CID163399022
Molecular FormulaC19H14ClFN2O
Molecular Weight340.79 g/mol
Exact Mass340.08
IUPAC Name3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)nc1)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C19H14ClFN2O/c20-19-6-2-13(12-23-19)1-5-18(24)16-4-3-15(11-17(16)21)14-7-9-22-10-8-14/h2-4,6-12H,1,5H2
InChIKeyMPKIODHWUBBUQS-UHFFFAOYSA-N
XLogP4.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one (CID 163399022) is 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one is O=C(CCc1ccc(Cl)nc1)c1ccc(-c2ccncc2)cc1F.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one?
The InChIKey is MPKIODHWUBBUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O/c20-19-6-2-13(12-23-19)1-5-18(24)16-4-3-15(11-17(16)21)14-7-9-22-10-8-14/h2-4,6-12H,1,5H2.
What are the key properties of 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one?
3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one has a molecular weight of 340.79 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-1-(2-fluoro-4-pyridin-4-ylphenyl)propan-1-one is sourced from PubChem (CID 163399022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).