5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C28H34N2O5 — CID 138528125

About 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 138528125) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• PubChem CID: 138528125
• Molecular Formula: C28H34N2O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.25
• IUPAC Name: 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
• SMILES: Cc1c(CCN2CCCCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O
• InChI: InChI=1S/C28H34N2O5/c1-18-20(5-6-22-24(18)16-34-27(22)32)9-12-29-10-3-4-11-30(14-13-29)15-26(31)21-7-8-23-25(19(21)2)17-35-28(23)33/h5-8,26,31H,3-4,9-17H2,1-2H3
• InChIKey: ZKTMBSJZVCMJMH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The IUPAC name of 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 138528125) is 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(CCN2CCCCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O.

What is the InChIKey of 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

The InChIKey is ZKTMBSJZVCMJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-18-20(5-6-22-24(18)16-34-27(22)32)9-12-29-10-3-4-11-30(14-13-29)15-26(31)21-7-8-23-25(19(21)2)17-35-28(23)33/h5-8,26,31H,3-4,9-17H2,1-2H3.

What are the key properties of 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?

5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 478.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-1,4-diazocan-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 138528125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).