methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate

C35H45NO6 — CID 68505796

About methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate

methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate (PubChem CID 68505796) has the molecular formula C35H45NO6 and a molecular weight of 575.75 g/mol. Its IUPAC name is methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate
• PubChem CID: 68505796
• Molecular Formula: C35H45NO6
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.32
• IUPAC Name: methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate
• SMILES: COC(=O)CCCc1ccccc1OCCOC1CNCCC1c1ccc(OCCCCc2ccccc2OC)cc1
• InChI: InChI=1S/C35H45NO6/c1-38-32-14-5-3-10-28(32)12-7-8-23-40-30-19-17-27(18-20-30)31-21-22-36-26-34(31)42-25-24-41-33-15-6-4-11-29(33)13-9-16-35(37)39-2/h3-6,10-11,14-15,17-20,31,34,36H,7-9,12-13,16,21-26H2,1-2H3
• InChIKey: DUCGPKUBLLASLC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate?

The IUPAC name of methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate (CID 68505796) is methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate.

What is the SMILES notation for methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate?

The canonical SMILES for methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate is COC(=O)CCCc1ccccc1OCCOC1CNCCC1c1ccc(OCCCCc2ccccc2OC)cc1.

What is the InChIKey of methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate?

The InChIKey is DUCGPKUBLLASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO6/c1-38-32-14-5-3-10-28(32)12-7-8-23-40-30-19-17-27(18-20-30)31-21-22-36-26-34(31)42-25-24-41-33-15-6-4-11-29(33)13-9-16-35(37)39-2/h3-6,10-11,14-15,17-20,31,34,36H,7-9,12-13,16,21-26H2,1-2H3.

What are the key properties of methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate?

methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate has a molecular weight of 575.75 g/mol, XLogP of 6.13, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[4-[4-[4-(2-methoxyphenyl)butoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanoate is sourced from PubChem (CID 68505796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).