[5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol

C36H45NO6 — CID 123245241

About [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol

[5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol (PubChem CID 123245241) has the molecular formula C36H45NO6 and a molecular weight of 587.76 g/mol. Its IUPAC name is [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol
• PubChem CID: 123245241
• Molecular Formula: C36H45NO6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.32
• IUPAC Name: [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol
• SMILES: C=C(OC)c1ccccc1C=C(C)COC1CNCC(CO)C1c1ccc(OCCCOCc2ccccc2OC)cc1
• InChI: InChI=1S/C36H45NO6/c1-26(20-29-10-5-7-12-33(29)27(2)39-3)24-43-35-22-37-21-31(23-38)36(35)28-14-16-32(17-15-28)42-19-9-18-41-25-30-11-6-8-13-34(30)40-4/h5-8,10-17,20,31,35-38H,2,9,18-19,21-25H2,1,3-4H3
• InChIKey: PAZTXVBJRLOOLR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 78.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?

The IUPAC name of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol (CID 123245241) is [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol.

What is the SMILES notation for [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?

The canonical SMILES for [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol is C=C(OC)c1ccccc1C=C(C)COC1CNCC(CO)C1c1ccc(OCCCOCc2ccccc2OC)cc1.

What is the InChIKey of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?

The InChIKey is PAZTXVBJRLOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO6/c1-26(20-29-10-5-7-12-33(29)27(2)39-3)24-43-35-22-37-21-31(23-38)36(35)28-14-16-32(17-15-28)42-19-9-18-41-25-30-11-6-8-13-34(30)40-4/h5-8,10-17,20,31,35-38H,2,9,18-19,21-25H2,1,3-4H3.

What are the key properties of [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol?

[5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol has a molecular weight of 587.76 g/mol, XLogP of 6.08, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[2-(1-methoxyethenyl)phenyl]-2-methylprop-2-enoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]methanol is sourced from PubChem (CID 123245241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).