3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol

C33H41NO3 — CID 89189674

About 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol

3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol (PubChem CID 89189674) has the molecular formula C33H41NO3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol.

Molecular Properties

• Compound Name: 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol
• PubChem CID: 89189674
• Molecular Formula: C33H41NO3
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.31
• IUPAC Name: 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol
• SMILES: C=C(O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C33H41NO3/c1-25(35)32(2,3)27-18-16-26(17-19-27)31(36)15-10-22-34-23-20-30(21-24-34)33(37,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-14,16-19,30-31,35-37H,1,10,15,20-24H2,2-3H3
• InChIKey: DNWZTFBWOUQPFT-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol?

The IUPAC name of 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol (CID 89189674) is 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol.

What is the SMILES notation for 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol?

The canonical SMILES for 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol is C=C(O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.

What is the InChIKey of 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol?

The InChIKey is DNWZTFBWOUQPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO3/c1-25(35)32(2,3)27-18-16-26(17-19-27)31(36)15-10-22-34-23-20-30(21-24-34)33(37,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-14,16-19,30-31,35-37H,1,10,15,20-24H2,2-3H3.

What are the key properties of 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol?

3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol has a molecular weight of 499.70 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-3-methylbut-1-en-2-ol is sourced from PubChem (CID 89189674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).