[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate

C35H49F3N2O5 — CID 147262763

About [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate

[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate (PubChem CID 147262763) has the molecular formula C35H49F3N2O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate
• PubChem CID: 147262763
• Molecular Formula: C35H49F3N2O5
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.36
• IUPAC Name: [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCC(C)(COC(=O)C(C)(C)C(N)CC(C)(C)N)CC(F)(F)F)cc3o2)c(OC)c1
• InChI: InChI=1S/C35H49F3N2O5/c1-8-9-10-11-23-12-15-26(28(16-23)42-7)29-17-24-13-14-25(18-27(24)45-29)43-21-34(6,20-35(36,37)38)22-44-31(41)33(4,5)30(39)19-32(2,3)40/h12-18,30H,8-11,19-22,39-40H2,1-7H3
• InChIKey: COWRVEZFKTZWCU-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate?

The IUPAC name of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate (CID 147262763) is [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate.

What is the SMILES notation for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate?

The canonical SMILES for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate is CCCCCc1ccc(-c2cc3ccc(OCC(C)(COC(=O)C(C)(C)C(N)CC(C)(C)N)CC(F)(F)F)cc3o2)c(OC)c1.

What is the InChIKey of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate?

The InChIKey is COWRVEZFKTZWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3N2O5/c1-8-9-10-11-23-12-15-26(28(16-23)42-7)29-17-24-13-14-25(18-27(24)45-29)43-21-34(6,20-35(36,37)38)22-44-31(41)33(4,5)30(39)19-32(2,3)40/h12-18,30H,8-11,19-22,39-40H2,1-7H3.

What are the key properties of [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate?

[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate has a molecular weight of 634.78 g/mol, XLogP of 8.20, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate is sourced from PubChem (CID 147262763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).