2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate

C35H45NO5 — CID 175674529

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

2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate (PubChem CID 175674529) has the molecular formula C35H45NO5 and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate
• PubChem CID: 175674529
• Molecular Formula: C35H45NO5
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.33
• IUPAC Name: 2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate
• SMILES: CC(O)COC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C35H45NO5/c1-26(37)25-41-33(39)34(2,3)28-18-16-27(17-19-28)32(38)15-10-22-36-23-20-31(21-24-36)35(40,29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-9,11-14,16-19,26,31-32,37-38,40H,10,15,20-25H2,1-3H3
• InChIKey: ZTQDCEUYHPBCTA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate (CID 175674529) is 2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate.

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

The canonical SMILES for 2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate is CC(O)COC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.

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

The InChIKey is ZTQDCEUYHPBCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO5/c1-26(37)25-41-33(39)34(2,3)28-18-16-27(17-19-28)32(38)15-10-22-36-23-20-31(21-24-36)35(40,29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-9,11-14,16-19,26,31-32,37-38,40H,10,15,20-25H2,1-3H3.

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

2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate has a molecular weight of 559.75 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 175674529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).