ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate

C18H18N2O4 — CID 13464550

IUPACethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/c1ccccc1C(=O)OCC
InChIInChI=1S/C18H18N2O4/c1-3-23-17(21)13-9-5-7-11-15(13)19-20-16-12-8-6-10-14(16)18(22)24-4-2/h5-12H,3-4H2,1-2H3/b20-19+
InChIKeyGDIVRMAYFXFNEY-FMQUCBEESA-N
MW326.35 g/mol
LogP4.46
Rot. Bonds6

About ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate

ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate (PubChem CID 13464550) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate
PubChem CID13464550
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nameethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate
SMILESCCOC(=O)c1ccccc1/N=N/c1ccccc1C(=O)OCC
InChIInChI=1S/C18H18N2O4/c1-3-23-17(21)13-9-5-7-11-15(13)19-20-16-12-8-6-10-14(16)18(22)24-4-2/h5-12H,3-4H2,1-2H3/b20-19+
InChIKeyGDIVRMAYFXFNEY-FMQUCBEESA-N
XLogP4.46
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.46
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 ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate?
The IUPAC name of ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate (CID 13464550) is ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate.
What is the SMILES notation for ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate?
The canonical SMILES for ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate is CCOC(=O)c1ccccc1/N=N/c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate?
The InChIKey is GDIVRMAYFXFNEY-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N2O4/c1-3-23-17(21)13-9-5-7-11-15(13)19-20-16-12-8-6-10-14(16)18(22)24-4-2/h5-12H,3-4H2,1-2H3/b20-19+.
What are the key properties of ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate?
ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate has a molecular weight of 326.35 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxycarbonylphenyl)diazenyl]benzoate is sourced from PubChem (CID 13464550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).