[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

C34H39F9N2O9 — CID 155262743

About [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 155262743) has the molecular formula C34H39F9N2O9 and a molecular weight of 790.67 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• PubChem CID: 155262743
• Molecular Formula: C34H39F9N2O9
• Molecular Weight: 790.67 g/mol
• Exact Mass: 790.25
• IUPAC Name: [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(OC(F)(F)F)c1
• InChI: InChI=1S/C34H39F9N2O9/c1-28(2,44)18-30(5,29(3,4)45)27(47)50-14-12-32(37,38)54-34(42,43)53-31(35,36)11-13-49-21-8-7-19-15-23(26(46)51-24(19)17-21)22-10-9-20(48-6)16-25(22)52-33(39,40)41/h7-10,15-17H,11-14,18,44-45H2,1-6H3
• InChIKey: ILZZGKPHASKWBT-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 154.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.67
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The IUPAC name of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (CID 155262743) is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

What is the SMILES notation for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The canonical SMILES for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is COc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(OC(F)(F)F)c1.

What is the InChIKey of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

The InChIKey is ILZZGKPHASKWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F9N2O9/c1-28(2,44)18-30(5,29(3,4)45)27(47)50-14-12-32(37,38)54-34(42,43)53-31(35,36)11-13-49-21-8-7-19-15-23(26(46)51-24(19)17-21)22-10-9-20(48-6)16-25(22)52-33(39,40)41/h7-10,15-17H,11-14,18,44-45H2,1-6H3.

What are the key properties of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 790.67 g/mol, XLogP of 7.71, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 155262743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).