4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine

C44H45NO5 — CID 22127629

About 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine (PubChem CID 22127629) has the molecular formula C44H45NO5 and a molecular weight of 667.85 g/mol. Its IUPAC name is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine.

Molecular Properties

• Compound Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine
• PubChem CID: 22127629
• Molecular Formula: C44H45NO5
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.33
• IUPAC Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine
• SMILES: COc1ccccc1COCCCOc1ccc(C2C(OCc3ccc4ccccc4c3)CNCC2OCc2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C44H45NO5/c1-46-41-14-7-6-13-39(41)31-47-23-8-24-48-40-21-19-36(20-22-40)44-42(49-29-32-15-17-34-9-2-4-11-37(34)25-32)27-45-28-43(44)50-30-33-16-18-35-10-3-5-12-38(35)26-33/h2-7,9-22,25-26,42-45H,8,23-24,27-31H2,1H3
• InChIKey: KWZTXCNGCVPQPW-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 58.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine?

The IUPAC name of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine (CID 22127629) is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine.

What is the SMILES notation for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine?

The canonical SMILES for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine is COc1ccccc1COCCCOc1ccc(C2C(OCc3ccc4ccccc4c3)CNCC2OCc2ccc3ccccc3c2)cc1.

What is the InChIKey of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine?

The InChIKey is KWZTXCNGCVPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45NO5/c1-46-41-14-7-6-13-39(41)31-47-23-8-24-48-40-21-19-36(20-22-40)44-42(49-29-32-15-17-34-9-2-4-11-37(34)25-32)27-45-28-43(44)50-30-33-16-18-35-10-3-5-12-38(35)26-33/h2-7,9-22,25-26,42-45H,8,23-24,27-31H2,1H3.

What are the key properties of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine?

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine has a molecular weight of 667.85 g/mol, XLogP of 8.84, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine is sourced from PubChem (CID 22127629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).