[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

C31H32F6O4S — CID 146391077

About [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate

[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 146391077) has the molecular formula C31H32F6O4S and a molecular weight of 614.65 g/mol. Its IUPAC name is [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
• PubChem CID: 146391077
• Molecular Formula: C31H32F6O4S
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.19
• IUPAC Name: [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)sc3c2)C1(C)C(F)(F)F
• InChI: InChI=1S/C31H32F6O4S/c1-5-6-7-8-19-9-12-22(23(15-19)41-31(35,36)37)25-16-20-10-11-21(17-24(20)42-25)39-26-13-14-27(40-28(38)18(2)3)29(26,4)30(32,33)34/h9-12,15-17,26-27H,2,5-8,13-14H2,1,3-4H3
• InChIKey: ZEBLJSOSHLAJRM-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

The IUPAC name of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate (CID 146391077) is [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC(F)(F)F)sc3c2)C1(C)C(F)(F)F.

What is the InChIKey of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

The InChIKey is ZEBLJSOSHLAJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F6O4S/c1-5-6-7-8-19-9-12-22(23(15-19)41-31(35,36)37)25-16-20-10-11-21(17-24(20)42-25)39-26-13-14-27(40-28(38)18(2)3)29(26,4)30(32,33)34/h9-12,15-17,26-27H,2,5-8,13-14H2,1,3-4H3.

What are the key properties of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate?

[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 614.65 g/mol, XLogP of 9.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146391077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).