1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone

C29H36ClNO2 — CID 161418323

About 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone

1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone (PubChem CID 161418323) has the molecular formula C29H36ClNO2 and a molecular weight of 466.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone
• PubChem CID: 161418323
• Molecular Formula: C29H36ClNO2
• Molecular Weight: 466.07 g/mol
• Exact Mass: 465.24
• IUPAC Name: 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone
• SMILES: O=C(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H36ClNO2/c30-25-10-8-24(9-11-25)28(32)20-22-6-4-21(5-7-22)12-16-31-17-13-23(14-18-31)26-2-1-3-29-27(26)15-19-33-29/h1-3,8-11,21-23H,4-7,12-20H2
• InChIKey: VWJVXKNIOLYFCK-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.07
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

The IUPAC name of 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone (CID 161418323) is 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone is O=C(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

The InChIKey is VWJVXKNIOLYFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClNO2/c30-25-10-8-24(9-11-25)28(32)20-22-6-4-21(5-7-22)12-16-31-17-13-23(14-18-31)26-2-1-3-29-27(26)15-19-33-29/h1-3,8-11,21-23H,4-7,12-20H2.

What are the key properties of 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone?

1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone has a molecular weight of 466.07 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]ethanone is sourced from PubChem (CID 161418323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).