[3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate

C37H24F4N8O8 — CID 176825377

IUPAC[3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate
SMILES[N-]=[N+]=C(C(=O)OCC(COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)(COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H24F4N8O8/c38-25-9-1-21(2-10-25)29(46-42)33(50)54-17-37(18-55-34(51)30(47-43)22-3-11-26(39)12-4-22,19-56-35(52)31(48-44)23-5-13-27(40)14-6-23)20-57-36(53)32(49-45)24-7-15-28(41)16-8-24/h1-16H,17-20H2
InChIKeyAONDWMZBQNLLIJ-UHFFFAOYSA-N
MW784.64 g/mol
LogP3.58
Rot. Bonds16

About [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate

[3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate (PubChem CID 176825377) has the molecular formula C37H24F4N8O8 and a molecular weight of 784.64 g/mol. Its IUPAC name is [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate
PubChem CID176825377
Molecular FormulaC37H24F4N8O8
Molecular Weight784.64 g/mol
Exact Mass784.17
IUPAC Name[3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate
SMILES[N-]=[N+]=C(C(=O)OCC(COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)(COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H24F4N8O8/c38-25-9-1-21(2-10-25)29(46-42)33(50)54-17-37(18-55-34(51)30(47-43)22-3-11-26(39)12-4-22,19-56-35(52)31(48-44)23-5-13-27(40)14-6-23)20-57-36(53)32(49-45)24-7-15-28(41)16-8-24/h1-16H,17-20H2
InChIKeyAONDWMZBQNLLIJ-UHFFFAOYSA-N
XLogP3.58
TPSA250.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
1-[diazo-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 19781460
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
chloromethane;4-fluorobenzamide
CID 158476805
4-fluorobenzohydrazide
CID 9972
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
2-amino-1-(4-fluorophenyl)-3-methoxypropan-1-one
CID 116594008
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
CID 141384133

Frequently Asked Questions

What is the IUPAC name of [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate?
The IUPAC name of [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate (CID 176825377) is [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate.
What is the SMILES notation for [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate?
The canonical SMILES for [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate is [N-]=[N+]=C(C(=O)OCC(COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)(COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)COC(=O)C(=[N+]=[N-])c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate?
The InChIKey is AONDWMZBQNLLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F4N8O8/c38-25-9-1-21(2-10-25)29(46-42)33(50)54-17-37(18-55-34(51)30(47-43)22-3-11-26(39)12-4-22,19-56-35(52)31(48-44)23-5-13-27(40)14-6-23)20-57-36(53)32(49-45)24-7-15-28(41)16-8-24/h1-16H,17-20H2.
What are the key properties of [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate?
[3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate has a molecular weight of 784.64 g/mol, XLogP of 3.58, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-diazo-2-(4-fluorophenyl)acetyl]oxy-2,2-bis[[2-diazo-2-(4-fluorophenyl)acetyl]oxymethyl]propyl] 2-diazo-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 176825377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).