4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one

C24H24BrFN2O3 — CID 108765704

About 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one

4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one (PubChem CID 108765704) has the molecular formula C24H24BrFN2O3 and a molecular weight of 487.37 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
• PubChem CID: 108765704
• Molecular Formula: C24H24BrFN2O3
• Molecular Weight: 487.37 g/mol
• Exact Mass: 486.10
• IUPAC Name: 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
• SMILES: CCc1ccc(OCCCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)c(Br)c1
• InChI: InChI=1S/C24H24BrFN2O3/c1-2-16-5-10-22(20(25)14-16)30-13-3-4-23(29)28-12-11-19-21(15-28)27-31-24(19)17-6-8-18(26)9-7-17/h5-10,14H,2-4,11-13,15H2,1H3
• InChIKey: IKWDSAMDJDKYNE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.37
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?

The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one (CID 108765704) is 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one.

What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?

The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one is CCc1ccc(OCCCC(=O)N2CCc3c(noc3-c3ccc(F)cc3)C2)c(Br)c1.

What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?

The InChIKey is IKWDSAMDJDKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN2O3/c1-2-16-5-10-22(20(25)14-16)30-13-3-4-23(29)28-12-11-19-21(15-28)27-31-24(19)17-6-8-18(26)9-7-17/h5-10,14H,2-4,11-13,15H2,1H3.

What are the key properties of 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one?

4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one has a molecular weight of 487.37 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-ethylphenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 108765704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).