[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate

C29H36O4S — CID 158720889

IUPAC[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)sc2c1
InChIInChI=1S/C29H36O4S/c1-7-8-9-10-21-11-14-24(25(15-21)31-6)27-16-22-12-13-23(17-26(22)34-27)32-18-29(4,5)19-33-28(30)20(2)3/h11-17H,2,7-10,18-19H2,1,3-6H3
InChIKeyPLYAZCAOEVPJEM-UHFFFAOYSA-N
MW480.67 g/mol
LogP7.83
Rot. Bonds12

About [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate (PubChem CID 158720889) has the molecular formula C29H36O4S and a molecular weight of 480.67 g/mol. Its IUPAC name is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
PubChem CID158720889
Molecular FormulaC29H36O4S
Molecular Weight480.67 g/mol
Exact Mass480.23
IUPAC Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)sc2c1
InChIInChI=1S/C29H36O4S/c1-7-8-9-10-21-11-14-24(25(15-21)31-6)27-16-22-12-13-23(17-26(22)34-27)32-18-29(4,5)19-33-28(30)20(2)3/h11-17H,2,7-10,18-19H2,1,3-6H3
InChIKeyPLYAZCAOEVPJEM-UHFFFAOYSA-N
XLogP7.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 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
[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155265492
[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
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146391077
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[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
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238583
[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
CID 158932714
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate (CID 158720889) is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)sc2c1.
What is the InChIKey of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The InChIKey is PLYAZCAOEVPJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4S/c1-7-8-9-10-21-11-14-24(25(15-21)31-6)27-16-22-12-13-23(17-26(22)34-27)32-18-29(4,5)19-33-28(30)20(2)3/h11-17H,2,7-10,18-19H2,1,3-6H3.
What are the key properties of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate has a molecular weight of 480.67 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158720889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).