3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C31H36NO6- — CID 22128293

About 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 22128293) has the molecular formula C31H36NO6- and a molecular weight of 518.63 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
• PubChem CID: 22128293
• Molecular Formula: C31H36NO6-
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
• SMILES: CCc1ccc(COC2CN(C(=O)[O-])CC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H37NO6/c1-2-23-9-11-25(12-10-23)22-38-29-20-32(31(34)35)19-28(33)30(29)26-13-15-27(16-14-26)37-18-6-17-36-21-24-7-4-3-5-8-24/h3-5,7-16,28-30,33H,2,6,17-22H2,1H3,(H,34,35)/p-1
• InChIKey: HRJPKZHROMIJET-UHFFFAOYSA-M
• XLogP: 3.92
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	3.92
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 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The IUPAC name of 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 22128293) is 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The canonical SMILES for 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is CCc1ccc(COC2CN(C(=O)[O-])CC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1.

What is the InChIKey of 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

The InChIKey is HRJPKZHROMIJET-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37NO6/c1-2-23-9-11-25(12-10-23)22-38-29-20-32(31(34)35)19-28(33)30(29)26-13-15-27(16-14-26)37-18-6-17-36-21-24-7-4-3-5-8-24/h3-5,7-16,28-30,33H,2,6,17-22H2,1H3,(H,34,35)/p-1.

What are the key properties of 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?

3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22128293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).