1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one

C21H17Cl3N2O3 — CID 108726977

About 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one

1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one (PubChem CID 108726977) has the molecular formula C21H17Cl3N2O3 and a molecular weight of 451.74 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
• PubChem CID: 108726977
• Molecular Formula: C21H17Cl3N2O3
• Molecular Weight: 451.74 g/mol
• Exact Mass: 450.03
• IUPAC Name: 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one
• SMILES: CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
• InChI: InChI=1S/C21H17Cl3N2O3/c1-12(28-19-7-6-15(23)10-17(19)24)21(27)26-9-8-18-16(11-26)20(29-25-18)13-2-4-14(22)5-3-13/h2-7,10,12H,8-9,11H2,1H3
• InChIKey: KQPXVJOEDNQNRG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?

The IUPAC name of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one (CID 108726977) is 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one.

What is the SMILES notation for 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?

The canonical SMILES for 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCc2noc(-c3ccc(Cl)cc3)c2C1.

What is the InChIKey of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?

The InChIKey is KQPXVJOEDNQNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O3/c1-12(28-19-7-6-15(23)10-17(19)24)21(27)26-9-8-18-16(11-26)20(29-25-18)13-2-4-14(22)5-3-13/h2-7,10,12H,8-9,11H2,1H3.

What are the key properties of 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one?

1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one has a molecular weight of 451.74 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(2,4-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 108726977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).