diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate

C15H17FN3O6P — CID 67392934

IUPACdiazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate
SMILESC=Cc1cc(O)cc2nc(-c3ccc(OP(=O)([O-])[O-])c(F)c3)oc12.[NH4+].[NH4+]
InChIInChI=1S/C15H11FNO6P.2H3N/c1-2-8-5-10(18)7-12-14(8)22-15(17-12)9-3-4-13(11(16)6-9)23-24(19,20)21;;/h2-7,18H,1H2,(H2,19,20,21);2*1H3
InChIKeyAHSKQSFCROSHLJ-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.94
Rot. Bonds4

About diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate

diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate (PubChem CID 67392934) has the molecular formula C15H17FN3O6P and a molecular weight of 385.29 g/mol. Its IUPAC name is diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate.

Molecular Properties

Compound Namediazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate
PubChem CID67392934
Molecular FormulaC15H17FN3O6P
Molecular Weight385.29 g/mol
Exact Mass385.08
IUPAC Namediazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate
SMILESC=Cc1cc(O)cc2nc(-c3ccc(OP(=O)([O-])[O-])c(F)c3)oc12.[NH4+].[NH4+]
InChIInChI=1S/C15H11FNO6P.2H3N/c1-2-8-5-10(18)7-12-14(8)22-15(17-12)9-3-4-13(11(16)6-9)23-24(19,20)21;;/h2-7,18H,1H2,(H2,19,20,21);2*1H3
InChIKeyAHSKQSFCROSHLJ-UHFFFAOYSA-N
XLogP2.94
TPSA191.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-ethenyl-2-(3-fluoro-4-methoxyphenyl)-1,3-benzoxazol-5-ol
CID 59741629
(2S,3S,4S,5R,6S)-6-[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11554142
2-(2,6-difluoro-4-hydroxyphenyl)-7-ethenyl-1,3-benzoxazol-5-ol
CID 135545359
4-[7-ethenyl-5-(4-hydroxyphenyl)-1,3-benzoxazol-2-yl]-2-fluorophenol
CID 174507809
[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenyl] hydrogen sulfate
CID 24900533
[2-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate
CID 24937120
5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde
CID 135522279
tert-butyl-[4-[5-[tert-butyl(dimethyl)silyl]oxy-7-ethenyl-1,3-benzoxazol-2-yl]-2-fluorophenoxy]-dimethylsilane;dichloropalladium;bis(tris(2-methylphenyl)phosphane)
CID 173158927
4-bromo-7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
CID 135483660
5-hydroxy-2-(4-hydroxyphenyl)-1,3-benzoxazole-7-carbaldehyde;5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole-7-carbaldehyde
CID 159318497
(2S,3S,4S,5R)-6-[[7-ethenyl-2-(3-fluoro-4-sulfophenyl)-1,3-benzoxazol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25094799
[2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate
CID 11510673

Frequently Asked Questions

What is the IUPAC name of diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate?
The IUPAC name of diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate (CID 67392934) is diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate.
What is the SMILES notation for diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate?
The canonical SMILES for diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate is C=Cc1cc(O)cc2nc(-c3ccc(OP(=O)([O-])[O-])c(F)c3)oc12.[NH4+].[NH4+].
What is the InChIKey of diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate?
The InChIKey is AHSKQSFCROSHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FNO6P.2H3N/c1-2-8-5-10(18)7-12-14(8)22-15(17-12)9-3-4-13(11(16)6-9)23-24(19,20)21;;/h2-7,18H,1H2,(H2,19,20,21);2*1H3.
What are the key properties of diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate?
diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate has a molecular weight of 385.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;[4-(7-ethenyl-5-hydroxy-1,3-benzoxazol-2-yl)-2-fluorophenyl] phosphate is sourced from PubChem (CID 67392934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).