[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate

C30H36F6N2O7 — CID 162608853

IUPAC[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(N)CN)cc3o2)c(OC)c1
InChIInChI=1S/C30H36F6N2O7/c1-3-4-5-6-19-7-10-22(25(15-19)40-2)26-16-20-8-9-21(17-24(20)43-26)41-13-11-28(31,32)44-30(35,36)45-29(33,34)12-14-42-27(39)23(38)18-37/h7-10,15-17,23H,3-6,11-14,18,37-38H2,1-2H3
InChIKeyNCQPSNNZMCINQF-UHFFFAOYSA-N
MW650.61 g/mol
LogP6.60
Rot. Bonds19

About [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate

[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate (PubChem CID 162608853) has the molecular formula C30H36F6N2O7 and a molecular weight of 650.61 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
PubChem CID162608853
Molecular FormulaC30H36F6N2O7
Molecular Weight650.61 g/mol
Exact Mass650.24
IUPAC Name[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(N)CN)cc3o2)c(OC)c1
InChIInChI=1S/C30H36F6N2O7/c1-3-4-5-6-19-7-10-22(25(15-19)40-2)26-16-20-8-9-21(17-24(20)43-26)41-13-11-28(31,32)44-30(35,36)45-29(33,34)12-14-42-27(39)23(38)18-37/h7-10,15-17,23H,3-6,11-14,18,37-38H2,1-2H3
InChIKeyNCQPSNNZMCINQF-UHFFFAOYSA-N
XLogP6.60
TPSA128.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.61
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate with MolForge

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Related Compounds

[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
[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
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
[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-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262587
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608927

Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate?
The IUPAC name of [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) is [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate?
The canonical SMILES for [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate is CCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(N)CN)cc3o2)c(OC)c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate?
The InChIKey is NCQPSNNZMCINQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N2O7/c1-3-4-5-6-19-7-10-22(25(15-19)40-2)26-16-20-8-9-21(17-24(20)43-26)41-13-11-28(31,32)44-30(35,36)45-29(33,34)12-14-42-27(39)23(38)18-37/h7-10,15-17,23H,3-6,11-14,18,37-38H2,1-2H3.
What are the key properties of [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate?
[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate has a molecular weight of 650.61 g/mol, XLogP of 6.60, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate is sourced from PubChem (CID 162608853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).