ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

C29H37N3O5 — CID 142942868

About ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol

ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (PubChem CID 142942868) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

Molecular Properties

• Compound Name: ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• PubChem CID: 142942868
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
• SMILES: CC.COc1ccc(C2CCN(CC(O)COc3cccc4oc(-c5nnc(C)o5)cc34)CC2)c(C)c1
• InChI: InChI=1S/C27H31N3O5.C2H6/c1-17-13-21(32-3)7-8-22(17)19-9-11-30(12-10-19)15-20(31)16-33-24-5-4-6-25-23(24)14-26(35-25)27-29-28-18(2)34-27;1-2/h4-8,13-14,19-20,31H,9-12,15-16H2,1-3H3;1-2H3
• InChIKey: JXNWSHZEFIRNPZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 93.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The IUPAC name of ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol (CID 142942868) is ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol.

What is the SMILES notation for ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The canonical SMILES for ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is CC.COc1ccc(C2CCN(CC(O)COc3cccc4oc(-c5nnc(C)o5)cc34)CC2)c(C)c1.

What is the InChIKey of ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

The InChIKey is JXNWSHZEFIRNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5.C2H6/c1-17-13-21(32-3)7-8-22(17)19-9-11-30(12-10-19)15-20(31)16-33-24-5-4-6-25-23(24)14-26(35-25)27-29-28-18(2)34-27;1-2/h4-8,13-14,19-20,31H,9-12,15-16H2,1-3H3;1-2H3.

What are the key properties of ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol?

ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol has a molecular weight of 507.63 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol is sourced from PubChem (CID 142942868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).