3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one

C29H23ClFN3O2 — CID 58095960

About 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one

3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one (PubChem CID 58095960) has the molecular formula C29H23ClFN3O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one
• PubChem CID: 58095960
• Molecular Formula: C29H23ClFN3O2
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.15
• IUPAC Name: 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one
• SMILES: Cc1ccc(-c2cc(C(=O)CCc3ccc(Cl)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
• InChI: InChI=1S/C29H23ClFN3O2/c1-18-5-8-23(24(31)12-18)20-13-21(26-16-28(36-34-26)25-4-2-3-11-32-25)15-22(14-20)27(35)9-6-19-7-10-29(30)33-17-19/h2-5,7-8,10-15,17,28H,6,9,16H2,1H3
• InChIKey: ALNGEXPMLOFRCA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 64.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one?

The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one (CID 58095960) is 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one.

What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one?

The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one is Cc1ccc(-c2cc(C(=O)CCc3ccc(Cl)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.

What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one?

The InChIKey is ALNGEXPMLOFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O2/c1-18-5-8-23(24(31)12-18)20-13-21(26-16-28(36-34-26)25-4-2-3-11-32-25)15-22(14-20)27(35)9-6-19-7-10-29(30)33-17-19/h2-5,7-8,10-15,17,28H,6,9,16H2,1H3.

What are the key properties of 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one?

3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one has a molecular weight of 499.97 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one is sourced from PubChem (CID 58095960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).