[1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate

C24H30N2O4 — CID 15577794

IUPAC[1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate
SMILESCCCC(=O)OC(C)(/N=N/C(C)(OC(=O)CCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-5-13-21(27)29-23(3,19-15-9-7-10-16-19)25-26-24(4,30-22(28)14-6-2)20-17-11-8-12-18-20/h7-12,15-18H,5-6,13-14H2,1-4H3/b26-25+
InChIKeyOHSCFUASOCDHDL-OCEACIFDSA-N
MW410.51 g/mol
LogP5.87
Rot. Bonds10

About [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate

[1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate (PubChem CID 15577794) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate.

Molecular Properties

Compound Name[1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate
PubChem CID15577794
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate
SMILESCCCC(=O)OC(C)(/N=N/C(C)(OC(=O)CCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30N2O4/c1-5-13-21(27)29-23(3,19-15-9-7-10-16-19)25-26-24(4,30-22(28)14-6-2)20-17-11-8-12-18-20/h7-12,15-18H,5-6,13-14H2,1-4H3/b26-25+
InChIKeyOHSCFUASOCDHDL-OCEACIFDSA-N
XLogP5.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate?
The IUPAC name of [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate (CID 15577794) is [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate.
What is the SMILES notation for [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate?
The canonical SMILES for [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate is CCCC(=O)OC(C)(/N=N/C(C)(OC(=O)CCC)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate?
The InChIKey is OHSCFUASOCDHDL-OCEACIFDSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-13-21(27)29-23(3,19-15-9-7-10-16-19)25-26-24(4,30-22(28)14-6-2)20-17-11-8-12-18-20/h7-12,15-18H,5-6,13-14H2,1-4H3/b26-25+.
What are the key properties of [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate?
[1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate has a molecular weight of 410.51 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-(1-butanoyloxy-1-phenylethyl)diazenyl]-1-phenylethyl] butanoate is sourced from PubChem (CID 15577794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).