methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate

C42H43NO6 — CID 54315009

About methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate

methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate (PubChem CID 54315009) has the molecular formula C42H43NO6 and a molecular weight of 657.81 g/mol. Its IUPAC name is methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate
• PubChem CID: 54315009
• Molecular Formula: C42H43NO6
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.31
• IUPAC Name: methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate
• SMILES: COC(=O)CCc1c(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1OCc1cccc(C(=O)OC)c1
• InChI: InChI=1S/C42H43NO6/c1-46-41(44)25-24-37-33(21-14-23-39(37)49-30-31-15-13-22-35(27-31)42(45)47-2)18-7-3-4-12-26-48-40-29-36(32-16-8-5-9-17-32)28-38(43-40)34-19-10-6-11-20-34/h5-6,8-11,13-17,19-23,27-29H,3-4,7,12,18,24-26,30H2,1-2H3
• InChIKey: SNODKDYFTOJMGV-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate?

The IUPAC name of methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate (CID 54315009) is methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate?

The canonical SMILES for methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate is COC(=O)CCc1c(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1OCc1cccc(C(=O)OC)c1.

What is the InChIKey of methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate?

The InChIKey is SNODKDYFTOJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO6/c1-46-41(44)25-24-37-33(21-14-23-39(37)49-30-31-15-13-22-35(27-31)42(45)47-2)18-7-3-4-12-26-48-40-29-36(32-16-8-5-9-17-32)28-38(43-40)34-19-10-6-11-20-34/h5-6,8-11,13-17,19-23,27-29H,3-4,7,12,18,24-26,30H2,1-2H3.

What are the key properties of methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate?

methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate has a molecular weight of 657.81 g/mol, XLogP of 9.07, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 54315009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).