[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate

C25H28O4S — CID 170412492

IUPAC[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(S)Oc1ccc2cc(-c3ccccc3CC)oc2c1
InChIInChI=1S/C25H28O4S/c1-6-17-10-8-9-11-20(17)22-14-18-12-13-19(15-21(18)27-22)28-25(5,30)16-24(3,4)29-23(26)7-2/h7-15,30H,2,6,16H2,1,3-5H3
InChIKeyIRHIDLJKIMLKNB-UHFFFAOYSA-N
MW424.56 g/mol
LogP6.58
Rot. Bonds8

About [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate

[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate (PubChem CID 170412492) has the molecular formula C25H28O4S and a molecular weight of 424.56 g/mol. Its IUPAC name is [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
PubChem CID170412492
Molecular FormulaC25H28O4S
Molecular Weight424.56 g/mol
Exact Mass424.17
IUPAC Name[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(S)Oc1ccc2cc(-c3ccccc3CC)oc2c1
InChIInChI=1S/C25H28O4S/c1-6-17-10-8-9-11-20(17)22-14-18-12-13-19(15-21(18)27-22)28-25(5,30)16-24(3,4)29-23(26)7-2/h7-15,30H,2,6,16H2,1,3-5H3
InChIKeyIRHIDLJKIMLKNB-UHFFFAOYSA-N
XLogP6.58
TPSA48.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
CID 162608978
[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 155262418
[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-methylpentan-2-yl] prop-2-enoate
CID 170046982
[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate
CID 166777155
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146390990
[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate
CID 155236273
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
CID 155265545
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260
[2,2-dimethyl-3-[(2-phenyl-1-benzofuran-6-yl)oxy]cyclopentyl] prop-2-enoate
CID 146390583
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
CID 59482774
7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153454840

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate?
The IUPAC name of [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate (CID 170412492) is [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)(S)Oc1ccc2cc(-c3ccccc3CC)oc2c1.
What is the InChIKey of [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate?
The InChIKey is IRHIDLJKIMLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4S/c1-6-17-10-8-9-11-20(17)22-14-18-12-13-19(15-21(18)27-22)28-25(5,30)16-24(3,4)29-23(26)7-2/h7-15,30H,2,6,16H2,1,3-5H3.
What are the key properties of [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate?
[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate has a molecular weight of 424.56 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 170412492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).