[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate

C25H25F3O5 — CID 162608978

IUPAC[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(-c2cc3ccccc3o2)c(OC(F)(F)F)c1
InChIInChI=1S/C25H25F3O5/c1-6-22(29)33-24(4,5)15-23(2,3)31-17-11-12-18(21(14-17)32-25(26,27)28)20-13-16-9-7-8-10-19(16)30-20/h6-14H,1,15H2,2-5H3
InChIKeyRZPPZXAYOCHHCS-UHFFFAOYSA-N
MW462.46 g/mol
LogP7.05
Rot. Bonds8

About [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate

[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate (PubChem CID 162608978) has the molecular formula C25H25F3O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
PubChem CID162608978
Molecular FormulaC25H25F3O5
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(-c2cc3ccccc3o2)c(OC(F)(F)F)c1
InChIInChI=1S/C25H25F3O5/c1-6-22(29)33-24(4,5)15-23(2,3)31-17-11-12-18(21(14-17)32-25(26,27)28)20-13-16-9-7-8-10-19(16)30-20/h6-14H,1,15H2,2-5H3
InChIKeyRZPPZXAYOCHHCS-UHFFFAOYSA-N
XLogP7.05
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 ≤ 57.05
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

[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
CID 170412492
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306074
[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
CID 170046982
[4-[2,3-difluoro-4-(4-methoxyphenyl)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
CID 163439619
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
CID 170017631
7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one
CID 155236244
[4-(2,4,4-trimethylpentan-2-yloxy)phenyl] 4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoate
CID 166647990
2-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methoxy-1-benzofuran
CID 146390892
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[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-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The IUPAC name of [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate (CID 162608978) is [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)(C)Oc1ccc(-c2cc3ccccc3o2)c(OC(F)(F)F)c1.
What is the InChIKey of [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The InChIKey is RZPPZXAYOCHHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5/c1-6-22(29)33-24(4,5)15-23(2,3)31-17-11-12-18(21(14-17)32-25(26,27)28)20-13-16-9-7-8-10-19(16)30-20/h6-14H,1,15H2,2-5H3.
What are the key properties of [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate has a molecular weight of 462.46 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 162608978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).