3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile

C31H34N2O4 — CID 140911857

About 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile

3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile (PubChem CID 140911857) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile
• PubChem CID: 140911857
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile
• SMILES: CC(C)Oc1cccc(CCC2CCN(C(=O)COc3ccccc3-c3ccc(C#N)cc3O)CC2)c1
• InChI: InChI=1S/C31H34N2O4/c1-22(2)37-26-7-5-6-24(18-26)11-10-23-14-16-33(17-15-23)31(35)21-36-30-9-4-3-8-28(30)27-13-12-25(20-32)19-29(27)34/h3-9,12-13,18-19,22-23,34H,10-11,14-17,21H2,1-2H3
• InChIKey: CDECSWYVIXYKEQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile?

The IUPAC name of 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile (CID 140911857) is 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile.

What is the SMILES notation for 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile?

The canonical SMILES for 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile is CC(C)Oc1cccc(CCC2CCN(C(=O)COc3ccccc3-c3ccc(C#N)cc3O)CC2)c1.

What is the InChIKey of 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile?

The InChIKey is CDECSWYVIXYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-22(2)37-26-7-5-6-24(18-26)11-10-23-14-16-33(17-15-23)31(35)21-36-30-9-4-3-8-28(30)27-13-12-25(20-32)19-29(27)34/h3-9,12-13,18-19,22-23,34H,10-11,14-17,21H2,1-2H3.

What are the key properties of 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile?

3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile has a molecular weight of 498.62 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile is sourced from PubChem (CID 140911857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).