[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate

C32H40F2O4 — CID 146390592

IUPAC[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C32H40F2O4/c1-5-7-8-11-24-12-15-28(25(6-2)20-24)30-21-26-13-14-27(22-29(26)38-30)36-18-9-16-32(33,34)17-10-19-37-31(35)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3
InChIKeyVAZTZWGTMSSVGX-UHFFFAOYSA-N
MW526.66 g/mol
LogP9.09
Rot. Bonds16

About [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate

[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate (PubChem CID 146390592) has the molecular formula C32H40F2O4 and a molecular weight of 526.66 g/mol. Its IUPAC name is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
PubChem CID146390592
Molecular FormulaC32H40F2O4
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C32H40F2O4/c1-5-7-8-11-24-12-15-28(25(6-2)20-24)30-21-26-13-14-27(22-29(26)38-30)36-18-9-16-32(33,34)17-10-19-37-31(35)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3
InChIKeyVAZTZWGTMSSVGX-UHFFFAOYSA-N
XLogP9.09
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 162061589
[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
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 153306075
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[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
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate (CID 146390592) is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1.
What is the InChIKey of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The InChIKey is VAZTZWGTMSSVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2O4/c1-5-7-8-11-24-12-15-28(25(6-2)20-24)30-21-26-13-14-27(22-29(26)38-30)36-18-9-16-32(33,34)17-10-19-37-31(35)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3.
What are the key properties of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate has a molecular weight of 526.66 g/mol, XLogP of 9.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).