2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

C32H39NO4 — CID 54420735

About 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (PubChem CID 54420735) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 54420735
• Molecular Formula: C32H39NO4
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.29
• IUPAC Name: 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)c1ccccc1C(O)CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C32H39NO4/c1-31(2,30(35)36)28-17-10-9-16-27(28)29(34)18-11-21-33-22-19-26(20-23-33)32(37,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-10,12-17,26,29,34,37H,11,18-23H2,1-2H3,(H,35,36)
• InChIKey: WAPUCKDAQYFFCK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (CID 54420735) is 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccccc1C(O)CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The InChIKey is WAPUCKDAQYFFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-31(2,30(35)36)28-17-10-9-16-27(28)29(34)18-11-21-33-22-19-26(20-23-33)32(37,24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-10,12-17,26,29,34,37H,11,18-23H2,1-2H3,(H,35,36).

What are the key properties of 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid has a molecular weight of 501.67 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 54420735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).