3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate

C32H38NO6- — CID 22126688

About 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate

3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate (PubChem CID 22126688) has the molecular formula C32H38NO6- and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate
• PubChem CID: 22126688
• Molecular Formula: C32H38NO6-
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.27
• IUPAC Name: 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate
• SMILES: CC(C)c1ccc(COC2CN(C(=O)[O-])CC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C32H39NO6/c1-23(2)26-11-9-25(10-12-26)22-39-30-20-33(32(35)36)19-29(34)31(30)27-13-15-28(16-14-27)38-18-6-17-37-21-24-7-4-3-5-8-24/h3-5,7-16,23,29-31,34H,6,17-22H2,1-2H3,(H,35,36)/p-1
• InChIKey: ANUBHZRBYRFXJE-UHFFFAOYSA-M
• XLogP: 4.48
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.48
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-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate?

The IUPAC name of 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate (CID 22126688) is 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate.

What is the SMILES notation for 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate?

The canonical SMILES for 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate is CC(C)c1ccc(COC2CN(C(=O)[O-])CC(O)C2c2ccc(OCCCOCc3ccccc3)cc2)cc1.

What is the InChIKey of 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate?

The InChIKey is ANUBHZRBYRFXJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H39NO6/c1-23(2)26-11-9-25(10-12-26)22-39-30-20-33(32(35)36)19-29(34)31(30)27-13-15-28(16-14-27)38-18-6-17-37-21-24-7-4-3-5-8-24/h3-5,7-16,23,29-31,34H,6,17-22H2,1-2H3,(H,35,36)/p-1.

What are the key properties of 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate?

3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 22126688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).