ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate

C23H9F7N6O4 — CID 170683263

IUPACethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate
SMILES[C-]#[N+]C(C(=O)OCC)c1nc(-c2nc3c(F)c(F)c(F)c(C)c3o2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1
InChIInChI=1S/C23H9F7N6O4/c1-4-38-23(37)15(31-3)18-34-19(21-32-13-10(28)7(25)6(24)5(2)16(13)39-21)36-20(35-18)22-33-14-11(29)8(26)9(27)12(30)17(14)40-22/h15H,4H2,1-2H3
InChIKeySQNIFKAHVUJTMF-UHFFFAOYSA-N
MW566.35 g/mol
LogP5.29
Rot. Bonds5

About ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate

ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate (PubChem CID 170683263) has the molecular formula C23H9F7N6O4 and a molecular weight of 566.35 g/mol. Its IUPAC name is ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate
PubChem CID170683263
Molecular FormulaC23H9F7N6O4
Molecular Weight566.35 g/mol
Exact Mass566.06
IUPAC Nameethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate
SMILES[C-]#[N+]C(C(=O)OCC)c1nc(-c2nc3c(F)c(F)c(F)c(C)c3o2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1
InChIInChI=1S/C23H9F7N6O4/c1-4-38-23(37)15(31-3)18-34-19(21-32-13-10(28)7(25)6(24)5(2)16(13)39-21)36-20(35-18)22-33-14-11(29)8(26)9(27)12(30)17(14)40-22/h15H,4H2,1-2H3
InChIKeySQNIFKAHVUJTMF-UHFFFAOYSA-N
XLogP5.29
TPSA121.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.35
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate
CID 156623555
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl 2-(3-fluorophenyl)-2-isocyanoacetate
CID 140839198
ethyl 3-oxo-2-(2,3,4,5,6-pentafluorobenzoyl)butanoate
CID 15467418
ethyl 2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79719784
ethyl 2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116704739
ethyl 2-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79474278
ethyl 2-(1,3-dithiolan-2-yl)-2-isocyanoacetate
CID 22943126
diethyl 2-isocyanobutanedioate
CID 4984859
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
CID 87882695
CID 87882695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate?
The IUPAC name of ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate (CID 170683263) is ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate?
The canonical SMILES for ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate is [C-]#[N+]C(C(=O)OCC)c1nc(-c2nc3c(F)c(F)c(F)c(C)c3o2)nc(-c2nc3c(F)c(F)c(F)c(F)c3o2)n1.
What is the InChIKey of ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate?
The InChIKey is SQNIFKAHVUJTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9F7N6O4/c1-4-38-23(37)15(31-3)18-34-19(21-32-13-10(28)7(25)6(24)5(2)16(13)39-21)36-20(35-18)22-33-14-11(29)8(26)9(27)12(30)17(14)40-22/h15H,4H2,1-2H3.
What are the key properties of ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate?
ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate has a molecular weight of 566.35 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate is sourced from PubChem (CID 170683263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).