bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate

C36H40F8N6O8 — CID 155295869

IUPACbis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F
InChIInChI=1S/C36H40F8N6O8/c37-25-23(26(38)30(42)33(29(25)41)47-49-45)35(53)57-19-13-7-5-11-17-55-21(51)15-9-3-1-2-4-10-16-22(52)56-18-12-6-8-14-20-58-36(54)24-27(39)31(43)34(48-50-46)32(44)28(24)40/h1-20H2
InChIKeySWKNXRFMUJZUFJ-UHFFFAOYSA-N
MW836.73 g/mol
LogP11.02
Rot. Bonds27

About bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate

bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate (PubChem CID 155295869) has the molecular formula C36H40F8N6O8 and a molecular weight of 836.73 g/mol. Its IUPAC name is bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate.

Molecular Properties

Compound Namebis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate
PubChem CID155295869
Molecular FormulaC36H40F8N6O8
Molecular Weight836.73 g/mol
Exact Mass836.28
IUPAC Namebis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F
InChIInChI=1S/C36H40F8N6O8/c37-25-23(26(38)30(42)33(29(25)41)47-49-45)35(53)57-19-13-7-5-11-17-55-21(51)15-9-3-1-2-4-10-16-22(52)56-18-12-6-8-14-20-58-36(54)24-27(39)31(43)34(48-50-46)32(44)28(24)40/h1-20H2
InChIKeySWKNXRFMUJZUFJ-UHFFFAOYSA-N
XLogP11.02
TPSA202.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.73
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 129750
1,1'-Diethyl 4,4'-(1,2-diazenediyl)bis(benzoate)
CID 232541
1,1'-(1,2-Ethanediyl) bis(4-azido-2,3,5,6-tetrafluorobenzoate)
CID 23362690
2-[Bis[2-(2,3,5,6-tetrafluoro-4-azido-benzoyl)oxyethyl]amino]ethyl 2,3,5,6-tetrafluoro-4-azido-benzoate
CID 171383809
dimethyl 4,4'-(diazene-1,2-diyl)(E)-bis(2,3,5,6-tetrafluorobenzoate)
CID 14642588
2-(4-Azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium
CID 91328515
6-(4-Ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 139199274
Cyclopentane-1,3-diyl bis(4-azido-2,3,5,6-tetrafluorobenzoate)
CID 176469673
Tetradecyl p-phenylazobenzoate
CID 634557
4-Bis[amino(methyl)amino]phosphinothioyloxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 11730210
Ethyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 2782459
2-Hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 10636356

Frequently Asked Questions

What is the IUPAC name of bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate?
The IUPAC name of bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate (CID 155295869) is bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate.
What is the SMILES notation for bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate?
The canonical SMILES for bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F.
What is the InChIKey of bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate?
The InChIKey is SWKNXRFMUJZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F8N6O8/c37-25-23(26(38)30(42)33(29(25)41)47-49-45)35(53)57-19-13-7-5-11-17-55-21(51)15-9-3-1-2-4-10-16-22(52)56-18-12-6-8-14-20-58-36(54)24-27(39)31(43)34(48-50-46)32(44)28(24)40/h1-20H2.
What are the key properties of bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate?
bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate has a molecular weight of 836.73 g/mol, XLogP of 11.02, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyhexyl] decanedioate is sourced from PubChem (CID 155295869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).