[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate

C31H33F9N2O6 — CID 155262502

About [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate

[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate (PubChem CID 155262502) has the molecular formula C31H33F9N2O6 and a molecular weight of 700.60 g/mol. Its IUPAC name is [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate.

Molecular Properties

• Compound Name: [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
• PubChem CID: 155262502
• Molecular Formula: C31H33F9N2O6
• Molecular Weight: 700.60 g/mol
• Exact Mass: 700.22
• IUPAC Name: [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(OCC(F)(F)C(F)(F)C(F)(F)COC(=O)C(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F9N2O6/c1-26(2,41)13-22(27(3,4)42)25(44)47-15-29(34,35)31(39,40)28(32,33)14-46-18-7-6-16-10-20(24(43)48-23(16)12-18)19-9-8-17(45-5)11-21(19)30(36,37)38/h6-12,22H,13-15,41-42H2,1-5H3
• InChIKey: CWJMREYGKFVNBQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.60
LogP ≤ 5	6.80
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 [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?

The IUPAC name of [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate (CID 155262502) is [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate.

What is the SMILES notation for [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?

The canonical SMILES for [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate is COc1ccc(-c2cc3ccc(OCC(F)(F)C(F)(F)C(F)(F)COC(=O)C(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?

The InChIKey is CWJMREYGKFVNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F9N2O6/c1-26(2,41)13-22(27(3,4)42)25(44)47-15-29(34,35)31(39,40)28(32,33)14-46-18-7-6-16-10-20(24(43)48-23(16)12-18)19-9-8-17(45-5)11-21(19)30(36,37)38/h6-12,22H,13-15,41-42H2,1-5H3.

What are the key properties of [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate?

[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate has a molecular weight of 700.60 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate is sourced from PubChem (CID 155262502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).