[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

C35H44F8N2O7S — CID 155265492

IUPAC[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
SMILESCCCCCc1ccc(-c2cc3ccc(OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC(=O)C(C)(C)C(N)CC(C)(C)N)cc3s2)c(OC)c1
InChIInChI=1S/C35H44F8N2O7S/c1-7-8-9-10-21-11-14-24(25(15-21)47-6)27-16-22-12-13-23(17-26(22)53-27)48-19-32(36,37)50-34(40,41)52-35(42,43)51-33(38,39)20-49-29(46)31(4,5)28(44)18-30(2,3)45/h11-17,28H,7-10,18-20,44-45H2,1-6H3
InChIKeyFPNLBWZMKZSCAP-UHFFFAOYSA-N
MW788.79 g/mol
LogP9.05
Rot. Bonds21

About [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

[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 (PubChem CID 155265492) has the molecular formula C35H44F8N2O7S and a molecular weight of 788.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155265492
Molecular FormulaC35H44F8N2O7S
Molecular Weight788.79 g/mol
Exact Mass788.27
IUPAC Name[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
SMILESCCCCCc1ccc(-c2cc3ccc(OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC(=O)C(C)(C)C(N)CC(C)(C)N)cc3s2)c(OC)c1
InChIInChI=1S/C35H44F8N2O7S/c1-7-8-9-10-21-11-14-24(25(15-21)47-6)27-16-22-12-13-23(17-26(22)53-27)48-19-32(36,37)50-34(40,41)52-35(42,43)51-33(38,39)20-49-29(46)31(4,5)28(44)18-30(2,3)45/h11-17,28H,7-10,18-20,44-45H2,1-6H3
InChIKeyFPNLBWZMKZSCAP-UHFFFAOYSA-N
XLogP9.05
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.79
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxymethyl]-2-methylbutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 147262763
[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 155265670
[2-[[[1,1-difluoro-2-[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxyethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262485
[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
[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-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155266358
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[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
12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCc1ccc(-c2cc3ccc(OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COC(=O)C(C)(C)C(N)CC(C)(C)N)cc3s2)c(OC)c1.
What is the InChIKey of [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?
The InChIKey is FPNLBWZMKZSCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F8N2O7S/c1-7-8-9-10-21-11-14-24(25(15-21)47-6)27-16-22-12-13-23(17-26(22)53-27)48-19-32(36,37)50-34(40,41)52-35(42,43)51-33(38,39)20-49-29(46)31(4,5)28(44)18-30(2,3)45/h11-17,28H,7-10,18-20,44-45H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 788.79 g/mol, XLogP of 9.05, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155265492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).