[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate

C25H25F3O5 — CID 170046982

IUPAC[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3ccc(OC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C25H25F3O5/c1-6-23(29)33-24(3,4)14-15(2)31-18-8-7-16-11-22(32-21(16)13-18)19-10-9-17(30-5)12-20(19)25(26,27)28/h6-13,15H,1,14H2,2-5H3
InChIKeyQMZSZBUFMAZVOY-UHFFFAOYSA-N
MW462.46 g/mol
LogP6.79
Rot. Bonds8

About [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate

[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate (PubChem CID 170046982) has the molecular formula C25H25F3O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
PubChem CID170046982
Molecular FormulaC25H25F3O5
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3ccc(OC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C25H25F3O5/c1-6-23(29)33-24(3,4)14-15(2)31-18-8-7-16-11-22(32-21(16)13-18)19-10-9-17(30-5)12-20(19)25(26,27)28/h6-13,15H,1,14H2,2-5H3
InChIKeyQMZSZBUFMAZVOY-UHFFFAOYSA-N
XLogP6.79
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 170047180
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanoate
CID 170047988
[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 166777169
[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
CID 162608978
[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
CID 170412492
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
CID 170017631
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260
[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306074
[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-4-methylpentanoate
CID 155262502
3-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
CID 10869021
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate?
The IUPAC name of [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate (CID 170046982) is [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)Oc1ccc2cc(-c3ccc(OC)cc3C(F)(F)F)oc2c1.
What is the InChIKey of [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate?
The InChIKey is QMZSZBUFMAZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5/c1-6-23(29)33-24(3,4)14-15(2)31-18-8-7-16-11-22(32-21(16)13-18)19-10-9-17(30-5)12-20(19)25(26,27)28/h6-13,15H,1,14H2,2-5H3.
What are the key properties of [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate?
[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate has a molecular weight of 462.46 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 170046982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).