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

C28H23F9O9 — CID 153306152

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

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 153306152) has the molecular formula C28H23F9O9 and a molecular weight of 674.46 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] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
• PubChem CID: 153306152
• Molecular Formula: C28H23F9O9
• Molecular Weight: 674.46 g/mol
• Exact Mass: 674.12
• IUPAC Name: [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1
• InChI: InChI=1S/C28H23F9O9/c1-15(2)23(38)42-11-9-26(31,32)46-28(36,37)45-25(29,30)8-10-41-18-5-4-16-12-20(24(39)43-21(16)14-18)19-7-6-17(40-3)13-22(19)44-27(33,34)35/h4-7,12-14H,1,8-11H2,2-3H3
• InChIKey: REULRNKRCZSROC-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 102.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.46
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] 2-methylprop-2-enoate?

The IUPAC name of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 153306152) is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

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] 2-methylprop-2-enoate?

The canonical SMILES for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1.

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] 2-methylprop-2-enoate?

The InChIKey is REULRNKRCZSROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9O9/c1-15(2)23(38)42-11-9-26(31,32)46-28(36,37)45-25(29,30)8-10-41-18-5-4-16-12-20(24(39)43-21(16)14-18)19-7-6-17(40-3)13-22(19)44-27(33,34)35/h4-7,12-14H,1,8-11H2,2-3H3.

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] 2-methylprop-2-enoate?

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 674.46 g/mol, XLogP of 7.41, 15 rotatable bonds, 0 hydrogen bond donors, and 9 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] 2-methylprop-2-enoate is sourced from PubChem (CID 153306152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).