[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate

C31H42F2N2O3S — CID 162608915

IUPAC[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCCC(F)(F)CCCOC(=O)C(N)CN)cc3s2)c(CC)c1
InChIInChI=1S/C31H42F2N2O3S/c1-3-5-6-9-22-10-13-26(23(4-2)18-22)29-19-24-11-12-25(20-28(24)39-29)37-16-7-14-31(32,33)15-8-17-38-30(36)27(35)21-34/h10-13,18-20,27H,3-9,14-17,21,34-35H2,1-2H3
InChIKeyPPTKRZYDMJXYGX-UHFFFAOYSA-N
MW560.75 g/mol
LogP7.27
Rot. Bonds17

About [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate

[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate (PubChem CID 162608915) has the molecular formula C31H42F2N2O3S and a molecular weight of 560.75 g/mol. Its IUPAC name is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate.

Molecular Properties

Compound Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
PubChem CID162608915
Molecular FormulaC31H42F2N2O3S
Molecular Weight560.75 g/mol
Exact Mass560.29
IUPAC Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCCC(F)(F)CCCOC(=O)C(N)CN)cc3s2)c(CC)c1
InChIInChI=1S/C31H42F2N2O3S/c1-3-5-6-9-22-10-13-26(23(4-2)18-22)29-19-24-11-12-25(20-28(24)39-29)37-16-7-14-31(32,33)15-8-17-38-30(36)27(35)21-34/h10-13,18-20,27H,3-9,14-17,21,34-35H2,1-2H3
InChIKeyPPTKRZYDMJXYGX-UHFFFAOYSA-N
XLogP7.27
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate with MolForge

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Related Compounds

[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
CID 162608853
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[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
[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238583
[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608927
11-[3-[4-pentyl-2-(trifluoromethyl)phenyl]-2-sulfanylidenethiochromen-7-yl]oxyundecyl prop-2-enoate
CID 162487865
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[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

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
The IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate (CID 162608915) is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate.
What is the SMILES notation for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
The canonical SMILES for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate is CCCCCc1ccc(-c2cc3ccc(OCCCC(F)(F)CCCOC(=O)C(N)CN)cc3s2)c(CC)c1.
What is the InChIKey of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
The InChIKey is PPTKRZYDMJXYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O3S/c1-3-5-6-9-22-10-13-26(23(4-2)18-22)29-19-24-11-12-25(20-28(24)39-29)37-16-7-14-31(32,33)15-8-17-38-30(36)27(35)21-34/h10-13,18-20,27H,3-9,14-17,21,34-35H2,1-2H3.
What are the key properties of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate?
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate has a molecular weight of 560.75 g/mol, XLogP of 7.27, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate is sourced from PubChem (CID 162608915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).