[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate

C28H35NO4 — CID 166777155

IUPAC[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)(C)Oc1ccc2cc(-c3cnc(CC)cc3CC)oc2c1
InChIInChI=1S/C28H35NO4/c1-9-19-13-21(10-2)29-16-23(19)25-14-20-11-12-22(15-24(20)31-25)32-27(5,6)17-28(7,8)33-26(30)18(3)4/h11-16H,3,9-10,17H2,1-2,4-8H3
InChIKeyKXRKFWBVQMHFOW-UHFFFAOYSA-N
MW449.59 g/mol
LogP7.07
Rot. Bonds9

About [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate

[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate (PubChem CID 166777155) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate
PubChem CID166777155
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)(C)Oc1ccc2cc(-c3cnc(CC)cc3CC)oc2c1
InChIInChI=1S/C28H35NO4/c1-9-19-13-21(10-2)29-16-23(19)25-14-20-11-12-22(15-24(20)31-25)32-27(5,6)17-28(7,8)33-26(30)18(3)4/h11-16H,3,9-10,17H2,1-2,4-8H3
InChIKeyKXRKFWBVQMHFOW-UHFFFAOYSA-N
XLogP7.07
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.07
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-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
CID 166777177
[4-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-4-sulfanylpentan-2-yl] prop-2-enoate
CID 170412492
[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
CID 126606440
[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-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
CID 146390860
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146390990
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
CID 153303464
[4-[4-(1-benzofuran-2-yl)-3-(trifluoromethoxy)phenoxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
CID 162608978
[2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate
CID 142284351
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate (CID 166777155) is [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CC(C)(C)Oc1ccc2cc(-c3cnc(CC)cc3CC)oc2c1.
What is the InChIKey of [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is KXRKFWBVQMHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-9-19-13-21(10-2)29-16-23(19)25-14-20-11-12-22(15-24(20)31-25)32-27(5,6)17-28(7,8)33-26(30)18(3)4/h11-16H,3,9-10,17H2,1-2,4-8H3.
What are the key properties of [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate?
[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 449.59 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 166777155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).