tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate

C27H36F2N4O3 — CID 89045714

IUPACtert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate
SMILESC=C(/N=C(/ON)c1nn(CC)c2c1CCC(F)(F)C2)c1cc(C)c(CCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C27H36F2N4O3/c1-8-33-22-15-27(28,29)12-11-21(22)24(32-33)25(36-30)31-18(4)19-13-16(2)20(17(3)14-19)9-10-23(34)35-26(5,6)7/h13-14H,4,8-12,15,30H2,1-3,5-7H3/b31-25+
InChIKeyGFBMBSJGZZTZDD-QCKNELIISA-N
MW502.61 g/mol
LogP5.23
Rot. Bonds7

About tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate

tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate (PubChem CID 89045714) has the molecular formula C27H36F2N4O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate
PubChem CID89045714
Molecular FormulaC27H36F2N4O3
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Nametert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate
SMILESC=C(/N=C(/ON)c1nn(CC)c2c1CCC(F)(F)C2)c1cc(C)c(CCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C27H36F2N4O3/c1-8-33-22-15-27(28,29)12-11-21(22)24(32-33)25(36-30)31-18(4)19-13-16(2)20(17(3)14-19)9-10-23(34)35-26(5,6)7/h13-14H,4,8-12,15,30H2,1-3,5-7H3/b31-25+
InChIKeyGFBMBSJGZZTZDD-QCKNELIISA-N
XLogP5.23
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate (CID 89045714) is tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate is C=C(/N=C(/ON)c1nn(CC)c2c1CCC(F)(F)C2)c1cc(C)c(CCC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate?
The InChIKey is GFBMBSJGZZTZDD-QCKNELIISA-N. The full InChI is InChI=1S/C27H36F2N4O3/c1-8-33-22-15-27(28,29)12-11-21(22)24(32-33)25(36-30)31-18(4)19-13-16(2)20(17(3)14-19)9-10-23(34)35-26(5,6)7/h13-14H,4,8-12,15,30H2,1-3,5-7H3/b31-25+.
What are the key properties of tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate?
tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate has a molecular weight of 502.61 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-[[aminooxy-(1-ethyl-6,6-difluoro-5,7-dihydro-4H-indazol-3-yl)methylidene]amino]ethenyl]-2,6-dimethylphenyl]propanoate is sourced from PubChem (CID 89045714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).