[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate

C37H28N8O8 — CID 176825376

IUPAC[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate
SMILES[N-]=[N+]=C(C(=O)OCC(COC(=O)C(=[N+]=[N-])c1ccccc1)(COC(=O)C(=[N+]=[N-])c1ccccc1)COC(=O)C(=[N+]=[N-])c1ccccc1)c1ccccc1
InChIInChI=1S/C37H28N8O8/c38-42-29(25-13-5-1-6-14-25)33(46)50-21-37(22-51-34(47)30(43-39)26-15-7-2-8-16-26,23-52-35(48)31(44-40)27-17-9-3-10-18-27)24-53-36(49)32(45-41)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyYWRMEUZPPMTBRS-UHFFFAOYSA-N
MW712.68 g/mol
LogP3.02
Rot. Bonds16

About [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate

[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate (PubChem CID 176825376) has the molecular formula C37H28N8O8 and a molecular weight of 712.68 g/mol. Its IUPAC name is [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate.

Molecular Properties

Compound Name[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate
PubChem CID176825376
Molecular FormulaC37H28N8O8
Molecular Weight712.68 g/mol
Exact Mass712.20
IUPAC Name[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate
SMILES[N-]=[N+]=C(C(=O)OCC(COC(=O)C(=[N+]=[N-])c1ccccc1)(COC(=O)C(=[N+]=[N-])c1ccccc1)COC(=O)C(=[N+]=[N-])c1ccccc1)c1ccccc1
InChIInChI=1S/C37H28N8O8/c38-42-29(25-13-5-1-6-14-25)33(46)50-21-37(22-51-34(47)30(43-39)26-15-7-2-8-16-26,23-52-35(48)31(44-40)27-17-9-3-10-18-27)24-53-36(49)32(45-41)28-19-11-4-12-20-28/h1-20H,21-24H2
InChIKeyYWRMEUZPPMTBRS-UHFFFAOYSA-N
XLogP3.02
TPSA250.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.68
LogP ≤ 53.02
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

[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
but-3-enyl 2-diazo-2-phenylacetate
CID 122367366
2-trimethylsilylethyl 2-diazo-2-phenylacetate
CID 132605238
benzhydryl 2-diazo-2-phenylacetate
CID 102391609
1-diazo-1-phenylpropan-2-one
CID 72828466
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
ethyl 2-(4-bromophenyl)-2-diazoacetate
CID 53401259
2-diazo-N-methoxy-N-methyl-2-phenylacetamide
CID 122217607
phenyl 2-(3-bromophenyl)-2-diazoacetate
CID 162411577
[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
CID 102283188
2-diazo-N-methyl-N,2-diphenylacetamide
CID 57364283
methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
CID 176522386

Frequently Asked Questions

What is the IUPAC name of [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate?
The IUPAC name of [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate (CID 176825376) is [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate.
What is the SMILES notation for [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate?
The canonical SMILES for [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate is [N-]=[N+]=C(C(=O)OCC(COC(=O)C(=[N+]=[N-])c1ccccc1)(COC(=O)C(=[N+]=[N-])c1ccccc1)COC(=O)C(=[N+]=[N-])c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate?
The InChIKey is YWRMEUZPPMTBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N8O8/c38-42-29(25-13-5-1-6-14-25)33(46)50-21-37(22-51-34(47)30(43-39)26-15-7-2-8-16-26,23-52-35(48)31(44-40)27-17-9-3-10-18-27)24-53-36(49)32(45-41)28-19-11-4-12-20-28/h1-20H,21-24H2.
What are the key properties of [3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate?
[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate has a molecular weight of 712.68 g/mol, XLogP of 3.02, 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-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate is sourced from PubChem (CID 176825376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).