6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran

C21H21F3O3 — CID 146391174

IUPAC6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
SMILESCCCCCc1ccc(-c2cc3ccc(OC)cc3o2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H21F3O3/c1-3-4-5-6-14-7-10-17(20(11-14)27-21(22,23)24)19-12-15-8-9-16(25-2)13-18(15)26-19/h7-13H,3-6H2,1-2H3
InChIKeyYARZQPYUXZGHFK-UHFFFAOYSA-N
MW378.39 g/mol
LogP6.74
Rot. Bonds7

About 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran

6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran (PubChem CID 146391174) has the molecular formula C21H21F3O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran.

Molecular Properties

Compound Name6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
PubChem CID146391174
Molecular FormulaC21H21F3O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
SMILESCCCCCc1ccc(-c2cc3ccc(OC)cc3o2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H21F3O3/c1-3-4-5-6-14-7-10-17(20(11-14)27-21(22,23)24)19-12-15-8-9-16(25-2)13-18(15)26-19/h7-13H,3-6H2,1-2H3
InChIKeyYARZQPYUXZGHFK-UHFFFAOYSA-N
XLogP6.74
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
2-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methoxy-1-benzofuran
CID 146390892
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 155266322
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate
CID 155238634
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 155266337

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran?
The IUPAC name of 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran (CID 146391174) is 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran.
What is the SMILES notation for 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran?
The canonical SMILES for 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran is CCCCCc1ccc(-c2cc3ccc(OC)cc3o2)c(OC(F)(F)F)c1.
What is the InChIKey of 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran?
The InChIKey is YARZQPYUXZGHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O3/c1-3-4-5-6-14-7-10-17(20(11-14)27-21(22,23)24)19-12-15-8-9-16(25-2)13-18(15)26-19/h7-13H,3-6H2,1-2H3.
What are the key properties of 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran?
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran has a molecular weight of 378.39 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran is sourced from PubChem (CID 146391174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).