tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate

C40H47NO7 — CID 91092555

About tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate

tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 91092555) has the molecular formula C40H47NO7 and a molecular weight of 653.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
• PubChem CID: 91092555
• Molecular Formula: C40H47NO7
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.34
• IUPAC Name: tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
• SMILES: COC(=O)CCc1c(OCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1OCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H47NO7/c1-40(2,3)48-39(43)22-15-27-46-36-21-14-20-35(33(36)23-24-38(42)44-4)45-25-12-7-13-26-47-37-29-32(30-16-8-5-9-17-30)28-34(41-37)31-18-10-6-11-19-31/h5-6,8-11,14,16-21,28-29H,7,12-13,15,22-27H2,1-4H3
• InChIKey: UGGYUYLVCJCGHY-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 93.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?

The IUPAC name of tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate (CID 91092555) is tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate.

What is the SMILES notation for tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?

The canonical SMILES for tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate is COC(=O)CCc1c(OCCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1OCCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?

The InChIKey is UGGYUYLVCJCGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47NO7/c1-40(2,3)48-39(43)22-15-27-46-36-21-14-20-35(33(36)23-24-38(42)44-4)45-25-12-7-13-26-47-37-29-32(30-16-8-5-9-17-30)28-34(41-37)31-18-10-6-11-19-31/h5-6,8-11,14,16-21,28-29H,7,12-13,15,22-27H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate?

tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 653.82 g/mol, XLogP of 8.65, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 91092555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).