methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate

C35H40N2O4 — CID 67158601

About methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate

methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate (PubChem CID 67158601) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate
• PubChem CID: 67158601
• Molecular Formula: C35H40N2O4
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.30
• IUPAC Name: methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate
• SMILES: COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCCCC3)cc(C#CCN3CCCCC3)c2)cc1C
• InChI: InChI=1S/C35H40N2O4/c1-29-24-33(15-16-34(29)41-28-35(38)39-2)40-23-11-14-32-26-30(12-9-21-36-17-5-3-6-18-36)25-31(27-32)13-10-22-37-19-7-4-8-20-37/h15-16,24-27H,3-8,17-23,28H2,1-2H3
• InChIKey: KCSLWIGMJKKIAJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate?

The IUPAC name of methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate (CID 67158601) is methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCCCC3)cc(C#CCN3CCCCC3)c2)cc1C.

What is the InChIKey of methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate?

The InChIKey is KCSLWIGMJKKIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-29-24-33(15-16-34(29)41-28-35(38)39-2)40-23-11-14-32-26-30(12-9-21-36-17-5-3-6-18-36)25-31(27-32)13-10-22-37-19-7-4-8-20-37/h15-16,24-27H,3-8,17-23,28H2,1-2H3.

What are the key properties of methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate?

methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate has a molecular weight of 552.72 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 67158601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).