ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate

C34H44F6O5 — CID 76827222

About ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate

ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate (PubChem CID 76827222) has the molecular formula C34H44F6O5 and a molecular weight of 646.71 g/mol. Its IUPAC name is ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate
• PubChem CID: 76827222
• Molecular Formula: C34H44F6O5
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.31
• IUPAC Name: ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate
• SMILES: CCOC(=O)CCCCCOc1ccc(C(CC)(CC)c2ccc(C=CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C
• InChI: InChI=1S/C34H44F6O5/c1-7-31(8-2,28-16-17-29(25(5)22-28)44-20-12-10-11-13-30(41)43-9-3)27-15-14-26(24(4)21-27)18-19-32(33(35,36)37,34(38,39)40)45-23-42-6/h14-19,21-22H,7-13,20,23H2,1-6H3
• InChIKey: PHSYZAAMVALQQL-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	9.41
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate?

The IUPAC name of ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate (CID 76827222) is ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate.

What is the SMILES notation for ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate?

The canonical SMILES for ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(C(CC)(CC)c2ccc(C=CC(OCOC)(C(F)(F)F)C(F)(F)F)c(C)c2)cc1C.

What is the InChIKey of ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate?

The InChIKey is PHSYZAAMVALQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F6O5/c1-7-31(8-2,28-16-17-29(25(5)22-28)44-20-12-10-11-13-30(41)43-9-3)27-15-14-26(24(4)21-27)18-19-32(33(35,36)37,34(38,39)40)45-23-42-6/h14-19,21-22H,7-13,20,23H2,1-6H3.

What are the key properties of ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate?

ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate has a molecular weight of 646.71 g/mol, XLogP of 9.41, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)but-1-enyl]phenyl]pentan-3-yl]phenoxy]hexanoate is sourced from PubChem (CID 76827222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).