[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate

C27H30F2O3S — CID 146391161

IUPAC[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccccc3CC)sc2c1
InChIInChI=1S/C27H30F2O3S/c1-4-20-9-5-6-10-23(20)25-17-21-11-12-22(18-24(21)33-25)31-15-7-13-27(28,29)14-8-16-32-26(30)19(2)3/h5-6,9-12,17-18H,2,4,7-8,13-16H2,1,3H3
InChIKeyNCFGRADXHDEVHQ-UHFFFAOYSA-N
MW472.60 g/mol
LogP7.82
Rot. Bonds12

About [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate

[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate (PubChem CID 146391161) has the molecular formula C27H30F2O3S and a molecular weight of 472.60 g/mol. Its IUPAC name is [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
PubChem CID146391161
Molecular FormulaC27H30F2O3S
Molecular Weight472.60 g/mol
Exact Mass472.19
IUPAC Name[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccccc3CC)sc2c1
InChIInChI=1S/C27H30F2O3S/c1-4-20-9-5-6-10-23(20)25-17-21-11-12-22(18-24(21)33-25)31-15-7-13-27(28,29)14-8-16-32-26(30)19(2)3/h5-6,9-12,17-18H,2,4,7-8,13-16H2,1,3H3
InChIKeyNCFGRADXHDEVHQ-UHFFFAOYSA-N
XLogP7.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 57.82
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-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 159919127
[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
CID 146391108
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
[8-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] 2-methylprop-2-enoate;[8-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate;[3-[[1,1-difluoro-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[1,1-difluoro-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate;[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate;[3-[[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
CID 158221944
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155266358
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153454792
[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 159919128
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;bis([3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate);[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] prop-2-enoate
CID 161258371

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The IUPAC name of [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate (CID 146391161) is [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccccc3CC)sc2c1.
What is the InChIKey of [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The InChIKey is NCFGRADXHDEVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O3S/c1-4-20-9-5-6-10-23(20)25-17-21-11-12-22(18-24(21)33-25)31-15-7-13-27(28,29)14-8-16-32-26(30)19(2)3/h5-6,9-12,17-18H,2,4,7-8,13-16H2,1,3H3.
What are the key properties of [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate has a molecular weight of 472.60 g/mol, XLogP of 7.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146391161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).