4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

C28H32N2O2 — CID 23529270

About 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one

4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (PubChem CID 23529270) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.

Molecular Properties

• Compound Name: 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
• PubChem CID: 23529270
• Molecular Formula: C28H32N2O2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.25
• IUPAC Name: 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
• SMILES: O=C(C1CCCCC1)C(CCN1CC=C(c2ccc3ccoc3c2)CC1)c1ccccn1
• InChI: InChI=1S/C28H32N2O2/c31-28(23-6-2-1-3-7-23)25(26-8-4-5-15-29-26)13-18-30-16-11-21(12-17-30)24-10-9-22-14-19-32-27(22)20-24/h4-5,8-11,14-15,19-20,23,25H,1-3,6-7,12-13,16-18H2
• InChIKey: JHSOHOFQOMGCNL-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 46.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?

The IUPAC name of 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one (CID 23529270) is 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one.

What is the SMILES notation for 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?

The canonical SMILES for 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is O=C(C1CCCCC1)C(CCN1CC=C(c2ccc3ccoc3c2)CC1)c1ccccn1.

What is the InChIKey of 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?

The InChIKey is JHSOHOFQOMGCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-28(23-6-2-1-3-7-23)25(26-8-4-5-15-29-26)13-18-30-16-11-21(12-17-30)24-10-9-22-14-19-32-27(22)20-24/h4-5,8-11,14-15,19-20,23,25H,1-3,6-7,12-13,16-18H2.

What are the key properties of 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one?

4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one has a molecular weight of 428.58 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 23529270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).