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

C24H25ClN2O3 — CID 108765831

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

1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (PubChem CID 108765831) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
• PubChem CID: 108765831
• Molecular Formula: C24H25ClN2O3
• Molecular Weight: 424.93 g/mol
• Exact Mass: 424.16
• IUPAC Name: 1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
• SMILES: CC(Oc1ccccc1C(C)C)C(=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C24H25ClN2O3/c1-15(2)19-6-4-5-7-22(19)29-16(3)24(28)27-13-12-20-21(14-27)26-30-23(20)17-8-10-18(25)11-9-17/h4-11,15-16H,12-14H2,1-3H3
• InChIKey: ITRXMSINEBFHAR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.93
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one (CID 108765831) is 1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one.

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

The canonical SMILES for 1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccccc1C(C)C)C(=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1.

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

The InChIKey is ITRXMSINEBFHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-15(2)19-6-4-5-7-22(19)29-16(3)24(28)27-13-12-20-21(14-27)26-30-23(20)17-8-10-18(25)11-9-17/h4-11,15-16H,12-14H2,1-3H3.

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

1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 424.93 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-(2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108765831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).