[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)-2,4-dimethylpentanoate

C32H35F9N2O6 — CID 162570845

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)-2,4-dimethylpentanoate

[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)-2,4-dimethylpentanoate (PubChem CID 162570845) has the molecular formula C32H35F9N2O6 and a molecular weight of 714.62 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)-2,4-dimethylpentanoate.

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)-2,4-dimethylpentanoate
• PubChem CID: 162570845
• Molecular Formula: C32H35F9N2O6
• Molecular Weight: 714.62 g/mol
• Exact Mass: 714.24
• 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)-2,4-dimethylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(OCC(F)(F)C(F)(F)C(F)(F)COC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H35F9N2O6/c1-26(2,42)14-28(5,27(3,4)43)25(45)48-16-30(35,36)32(40,41)29(33,34)15-47-19-8-7-17-11-21(24(44)49-23(17)13-19)20-10-9-18(46-6)12-22(20)31(37,38)39/h7-13H,14-16,42-43H2,1-6H3
• InChIKey: FTZJMWPVCBDCBB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.62
LogP ≤ 5	7.19
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)-2,4-dimethylpentanoate?

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)-2,4-dimethylpentanoate (CID 162570845) 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)-2,4-dimethylpentanoate.

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)-2,4-dimethylpentanoate?

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)-2,4-dimethylpentanoate is COc1ccc(-c2cc3ccc(OCC(F)(F)C(F)(F)C(F)(F)COC(=O)C(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)-2,4-dimethylpentanoate?

The InChIKey is FTZJMWPVCBDCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F9N2O6/c1-26(2,42)14-28(5,27(3,4)43)25(45)48-16-30(35,36)32(40,41)29(33,34)15-47-19-8-7-17-11-21(24(44)49-23(17)13-19)20-10-9-18(46-6)12-22(20)31(37,38)39/h7-13H,14-16,42-43H2,1-6H3.

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)-2,4-dimethylpentanoate?

[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)-2,4-dimethylpentanoate has a molecular weight of 714.62 g/mol, XLogP of 7.19, 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)-2,4-dimethylpentanoate is sourced from PubChem (CID 162570845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).