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

C38H43NO6 — CID 54160555

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

methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 54160555) has the molecular formula C38H43NO6 and a molecular weight of 609.76 g/mol. Its IUPAC name is methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
• PubChem CID: 54160555
• Molecular Formula: C38H43NO6
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.31
• IUPAC Name: methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
• SMILES: COC(=O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)OC
• InChI: InChI=1S/C38H43NO6/c1-42-37(40)22-14-26-44-35-21-13-20-30(33(35)23-24-38(41)43-2)17-7-3-4-12-25-45-36-28-32(29-15-8-5-9-16-29)27-34(39-36)31-18-10-6-11-19-31/h5-6,8-11,13,15-16,18-21,27-28H,3-4,7,12,14,17,22-26H2,1-2H3
• InChIKey: OOCBVLLEAHGQAX-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	8.04
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 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?

The IUPAC name of methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate (CID 54160555) is methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate.

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

The canonical SMILES for methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate is COC(=O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)c1CCC(=O)OC.

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

The InChIKey is OOCBVLLEAHGQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO6/c1-42-37(40)22-14-26-44-35-21-13-20-30(33(35)23-24-38(41)43-2)17-7-3-4-12-25-45-36-28-32(29-15-8-5-9-16-29)27-34(39-36)31-18-10-6-11-19-31/h5-6,8-11,13,15-16,18-21,27-28H,3-4,7,12,14,17,22-26H2,1-2H3.

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

methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 609.76 g/mol, XLogP of 8.04, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 54160555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).