[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

C35H39F11N2O6 — CID 155262667

About [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 155262667) has the molecular formula C35H39F11N2O6 and a molecular weight of 792.68 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• PubChem CID: 155262667
• Molecular Formula: C35H39F11N2O6
• Molecular Weight: 792.68 g/mol
• Exact Mass: 792.26
• IUPAC Name: [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H39F11N2O6/c1-28(2,47)18-30(5,29(3,4)48)27(50)53-14-12-32(38,39)35(45,46)34(43,44)31(36,37)11-13-52-21-8-7-19-15-23(26(49)54-25(19)17-21)22-10-9-20(51-6)16-24(22)33(40,41)42/h7-10,15-17H,11-14,18,47-48H2,1-6H3
• InChIKey: KNYRKBPFCLFJSO-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.68
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (CID 155262667) is [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is COc1ccc(-c2cc3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The InChIKey is KNYRKBPFCLFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F11N2O6/c1-28(2,47)18-30(5,29(3,4)48)27(50)53-14-12-32(38,39)35(45,46)34(43,44)31(36,37)11-13-52-21-8-7-19-15-23(26(49)54-25(19)17-21)22-10-9-20(51-6)16-24(22)33(40,41)42/h7-10,15-17H,11-14,18,47-48H2,1-6H3.

What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 792.68 g/mol, XLogP of 8.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 155262667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).