[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate

C29H33F3O3S — CID 146391389

IUPAC[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)sc2c1)CC(F)(F)F
InChIInChI=1S/C29H33F3O3S/c1-4-7-8-9-20-10-13-25(22(5-2)14-20)27-15-23-11-12-24(16-26(23)36-27)34-18-21(17-29(30,31)32)19-35-28(33)6-3/h6,10-16,21H,3-5,7-9,17-19H2,1-2H3
InChIKeyCZTNMUNZFCOUTI-UHFFFAOYSA-N
MW518.64 g/mol
LogP8.54
Rot. Bonds13

About [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate

[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate (PubChem CID 146391389) has the molecular formula C29H33F3O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
PubChem CID146391389
Molecular FormulaC29H33F3O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)sc2c1)CC(F)(F)F
InChIInChI=1S/C29H33F3O3S/c1-4-7-8-9-20-10-13-25(22(5-2)14-20)27-15-23-11-12-24(16-26(23)36-27)34-18-21(17-29(30,31)32)19-35-28(33)6-3/h6,10-16,21H,3-5,7-9,17-19H2,1-2H3
InChIKeyCZTNMUNZFCOUTI-UHFFFAOYSA-N
XLogP8.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 58.54
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 [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146390784
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155266358
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
CID 155005012
[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238583
[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
CID 146391108
[4,5,7,8-tetrahydroxy-9-[[2-[5-pentyl-3-(trifluoromethoxy)furan-2-yl]-1-benzothiophen-6-yl]oxy]nonyl] prop-2-enoate
CID 155005049

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The IUPAC name of [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate (CID 146391389) is [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The canonical SMILES for [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3CC)sc2c1)CC(F)(F)F.
What is the InChIKey of [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The InChIKey is CZTNMUNZFCOUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O3S/c1-4-7-8-9-20-10-13-25(22(5-2)14-20)27-15-23-11-12-24(16-26(23)36-27)34-18-21(17-29(30,31)32)19-35-28(33)6-3/h6,10-16,21H,3-5,7-9,17-19H2,1-2H3.
What are the key properties of [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate has a molecular weight of 518.64 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate is sourced from PubChem (CID 146391389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).