1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol

C26H34ClNO4 — CID 143959171

About 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol

1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol (PubChem CID 143959171) has the molecular formula C26H34ClNO4 and a molecular weight of 460.01 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
• PubChem CID: 143959171
• Molecular Formula: C26H34ClNO4
• Molecular Weight: 460.01 g/mol
• Exact Mass: 459.22
• IUPAC Name: 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
• SMILES: CCOc1ccc(Cc2cc(C3CC(O)CC(CN4CCC(O)CC4)O3)ccc2Cl)cc1
• InChI: InChI=1S/C26H34ClNO4/c1-2-31-23-6-3-18(4-7-23)13-20-14-19(5-8-25(20)27)26-16-22(30)15-24(32-26)17-28-11-9-21(29)10-12-28/h3-8,14,21-22,24,26,29-30H,2,9-13,15-17H2,1H3
• InChIKey: MNYQGKZBOKQJDZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.01
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol (CID 143959171) is 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol is CCOc1ccc(Cc2cc(C3CC(O)CC(CN4CCC(O)CC4)O3)ccc2Cl)cc1.

What is the InChIKey of 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol?

The InChIKey is MNYQGKZBOKQJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO4/c1-2-31-23-6-3-18(4-7-23)13-20-14-19(5-8-25(20)27)26-16-22(30)15-24(32-26)17-28-11-9-21(29)10-12-28/h3-8,14,21-22,24,26,29-30H,2,9-13,15-17H2,1H3.

What are the key properties of 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol?

1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol has a molecular weight of 460.01 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 143959171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).