2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

C34H43NO4 — CID 71061836

About 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (PubChem CID 71061836) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 71061836
• Molecular Formula: C34H43NO4
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.32
• IUPAC Name: 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C34H43NO4/c1-33(2,32(37)38)28-17-15-27(16-18-28)31(36)14-9-23-35-24-20-26(21-25-35)19-22-34(39,29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,26,31,36,39H,9,14,19-25H2,1-2H3,(H,37,38)
• InChIKey: PYKACZBAJQBLCU-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (CID 71061836) is 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1.

What is the InChIKey of 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The InChIKey is PYKACZBAJQBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO4/c1-33(2,32(37)38)28-17-15-27(16-18-28)31(36)14-9-23-35-24-20-26(21-25-35)19-22-34(39,29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,26,31,36,39H,9,14,19-25H2,1-2H3,(H,37,38).

What are the key properties of 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid has a molecular weight of 529.72 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-hydroxy-4-[4-(3-hydroxy-3,3-diphenylpropyl)piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 71061836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).