[1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate

C22H26N2O4 — CID 12826972

IUPAC[1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate
SMILESCCC(/N=N/C(CC)(OC(C)=O)c1ccccc1)(OC(C)=O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-5-21(27-17(3)25,19-13-9-7-10-14-19)23-24-22(6-2,28-18(4)26)20-15-11-8-12-16-20/h7-16H,5-6H2,1-4H3/b24-23+
InChIKeyDPFYXBDIBIAJQY-WCWDXBQESA-N
MW382.46 g/mol
LogP5.09
Rot. Bonds8

About [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate

[1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate (PubChem CID 12826972) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate
PubChem CID12826972
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate
SMILESCCC(/N=N/C(CC)(OC(C)=O)c1ccccc1)(OC(C)=O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-5-21(27-17(3)25,19-13-9-7-10-14-19)23-24-22(6-2,28-18(4)26)20-15-11-8-12-16-20/h7-16H,5-6H2,1-4H3/b24-23+
InChIKeyDPFYXBDIBIAJQY-WCWDXBQESA-N
XLogP5.09
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.09
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-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate?
The IUPAC name of [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate (CID 12826972) is [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate.
What is the SMILES notation for [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate?
The canonical SMILES for [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate is CCC(/N=N/C(CC)(OC(C)=O)c1ccccc1)(OC(C)=O)c1ccccc1.
What is the InChIKey of [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate?
The InChIKey is DPFYXBDIBIAJQY-WCWDXBQESA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-21(27-17(3)25,19-13-9-7-10-14-19)23-24-22(6-2,28-18(4)26)20-15-11-8-12-16-20/h7-16H,5-6H2,1-4H3/b24-23+.
What are the key properties of [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate?
[1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate has a molecular weight of 382.46 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-(1-acetyloxy-1-phenylpropyl)diazenyl]-1-phenylpropyl] acetate is sourced from PubChem (CID 12826972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).