3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid

C17H18N2O4 — CID 19063979

IUPAC3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid
SMILESCCOc1ccc(OCC)c(/N=N/c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H18N2O4/c1-3-22-14-8-9-16(23-4-2)15(11-14)19-18-13-7-5-6-12(10-13)17(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)/b19-18+
InChIKeyUQIINVQMGVJMOA-VHEBQXMUSA-N
MW314.34 g/mol
LogP4.60
Rot. Bonds7

About 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid

3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid (PubChem CID 19063979) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid
PubChem CID19063979
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid
SMILESCCOc1ccc(OCC)c(/N=N/c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H18N2O4/c1-3-22-14-8-9-16(23-4-2)15(11-14)19-18-13-7-5-6-12(10-13)17(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)/b19-18+
InChIKeyUQIINVQMGVJMOA-VHEBQXMUSA-N
XLogP4.60
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid?
The IUPAC name of 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid (CID 19063979) is 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid is CCOc1ccc(OCC)c(/N=N/c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid?
The InChIKey is UQIINVQMGVJMOA-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-22-14-8-9-16(23-4-2)15(11-14)19-18-13-7-5-6-12(10-13)17(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)/b19-18+.
What are the key properties of 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid?
3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-diethoxyphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 19063979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).