4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol

C33H60FNO10 — CID 138481957

About 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol

4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol (PubChem CID 138481957) has the molecular formula C33H60FNO10 and a molecular weight of 649.84 g/mol. Its IUPAC name is 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol.

Molecular Properties

• Compound Name: 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol
• PubChem CID: 138481957
• Molecular Formula: C33H60FNO10
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.42
• IUPAC Name: 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol
• SMILES: CC(C)(CCOCC(O)COCCCCO)OCC(C)(C)C(C)(N)OCCC(C)(F)OCCOCC(O)COc1ccccc1
• InChI: InChI=1S/C33H60FNO10/c1-30(2,26-45-31(3,4)14-18-40-23-27(37)22-39-17-11-10-16-36)33(6,35)44-19-15-32(5,34)43-21-20-41-24-28(38)25-42-29-12-8-7-9-13-29/h7-9,12-13,27-28,36-38H,10-11,14-26,35H2,1-6H3
• InChIKey: BMHATWIKBJFWCI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 151.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol?

The IUPAC name of 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol (CID 138481957) is 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol.

What is the SMILES notation for 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol?

The canonical SMILES for 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol is CC(C)(CCOCC(O)COCCCCO)OCC(C)(C)C(C)(N)OCCC(C)(F)OCCOCC(O)COc1ccccc1.

What is the InChIKey of 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol?

The InChIKey is BMHATWIKBJFWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60FNO10/c1-30(2,26-45-31(3,4)14-18-40-23-27(37)22-39-17-11-10-16-36)33(6,35)44-19-15-32(5,34)43-21-20-41-24-28(38)25-42-29-12-8-7-9-13-29/h7-9,12-13,27-28,36-38H,10-11,14-26,35H2,1-6H3.

What are the key properties of 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol?

4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol has a molecular weight of 649.84 g/mol, XLogP of 3.60, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-amino-3-[3-fluoro-3-[2-(2-hydroxy-3-phenoxypropoxy)ethoxy]butoxy]-2,2-dimethylbutoxy]-3-methylbutoxy]-2-hydroxypropoxy]butan-1-ol is sourced from PubChem (CID 138481957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).