3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine

C34H37NO4 — CID 22126696

About 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine

3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine (PubChem CID 22126696) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine.

Molecular Properties

• Compound Name: 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine
• PubChem CID: 22126696
• Molecular Formula: C34H37NO4
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.27
• IUPAC Name: 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine
• SMILES: COc1cc(COC2CNCCC2c2ccc(OCC/C=C/c3ccccc3)cc2)c(OC)c2ccccc12
• InChI: InChI=1S/C34H37NO4/c1-36-32-22-27(34(37-2)31-14-7-6-13-30(31)32)24-39-33-23-35-20-19-29(33)26-15-17-28(18-16-26)38-21-9-8-12-25-10-4-3-5-11-25/h3-8,10-18,22,29,33,35H,9,19-21,23-24H2,1-2H3/b12-8+
• InChIKey: AQIANALABZHECA-XYOKQWHBSA-N
• XLogP: 7.00
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine?

The IUPAC name of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine (CID 22126696) is 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine.

What is the SMILES notation for 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine?

The canonical SMILES for 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine is COc1cc(COC2CNCCC2c2ccc(OCC/C=C/c3ccccc3)cc2)c(OC)c2ccccc12.

What is the InChIKey of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine?

The InChIKey is AQIANALABZHECA-XYOKQWHBSA-N. The full InChI is InChI=1S/C34H37NO4/c1-36-32-22-27(34(37-2)31-14-7-6-13-30(31)32)24-39-33-23-35-20-19-29(33)26-15-17-28(18-16-26)38-21-9-8-12-25-10-4-3-5-11-25/h3-8,10-18,22,29,33,35H,9,19-21,23-24H2,1-2H3/b12-8+.

What are the key properties of 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine?

3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine has a molecular weight of 523.67 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine is sourced from PubChem (CID 22126696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).