[3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

C34H41F6NO5 — CID 146390713

About [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

[3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 146390713) has the molecular formula C34H41F6NO5 and a molecular weight of 657.69 g/mol. Its IUPAC name is [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
• PubChem CID: 146390713
• Molecular Formula: C34H41F6NO5
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.29
• IUPAC Name: [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-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(CCCCC)cc3CC)n(CC)c2c1
• InChI: InChI=1S/C34H41F6NO5/c1-6-9-10-11-24-12-15-28(25(7-2)20-24)30-21-26-13-14-27(22-29(26)41(30)8-3)43-18-16-32(35,36)45-34(39,40)46-33(37,38)17-19-44-31(42)23(4)5/h12-15,20-22H,4,6-11,16-19H2,1-3,5H3
• InChIKey: WWXLHYOJLONEDF-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 58.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 146390713) is [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-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(CCCCC)cc3CC)n(CC)c2c1.

What is the InChIKey of [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The InChIKey is WWXLHYOJLONEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F6NO5/c1-6-9-10-11-24-12-15-28(25(7-2)20-24)30-21-26-13-14-27(22-29(26)41(30)8-3)43-18-16-32(35,36)45-34(39,40)46-33(37,38)17-19-44-31(42)23(4)5/h12-15,20-22H,4,6-11,16-19H2,1-3,5H3.

What are the key properties of [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

[3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 657.69 g/mol, XLogP of 9.67, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[1-ethyl-2-(2-ethyl-4-pentylphenyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).