4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid

C21H23N3O8 — CID 18764592

IUPAC4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid
SMILESCC(=O)OCCOc1cc(/N=N/c2ccc(C(=O)O)cc2)c(OCCOC(C)=O)cc1N
InChIInChI=1S/C21H23N3O8/c1-13(25)29-7-9-31-19-12-18(20(11-17(19)22)32-10-8-30-14(2)26)24-23-16-5-3-15(4-6-16)21(27)28/h3-6,11-12H,7-10,22H2,1-2H3,(H,27,28)/b24-23+
InChIKeyQLKBJRIMVXNTHN-WCWDXBQESA-N
MW445.43 g/mol
LogP3.27
Rot. Bonds11

About 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid

4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid (PubChem CID 18764592) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid
PubChem CID18764592
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Name4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid
SMILESCC(=O)OCCOc1cc(/N=N/c2ccc(C(=O)O)cc2)c(OCCOC(C)=O)cc1N
InChIInChI=1S/C21H23N3O8/c1-13(25)29-7-9-31-19-12-18(20(11-17(19)22)32-10-8-30-14(2)26)24-23-16-5-3-15(4-6-16)21(27)28/h3-6,11-12H,7-10,22H2,1-2H3,(H,27,28)/b24-23+
InChIKeyQLKBJRIMVXNTHN-WCWDXBQESA-N
XLogP3.27
TPSA159.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid (CID 18764592) is 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid is CC(=O)OCCOc1cc(/N=N/c2ccc(C(=O)O)cc2)c(OCCOC(C)=O)cc1N.
What is the InChIKey of 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid?
The InChIKey is QLKBJRIMVXNTHN-WCWDXBQESA-N. The full InChI is InChI=1S/C21H23N3O8/c1-13(25)29-7-9-31-19-12-18(20(11-17(19)22)32-10-8-30-14(2)26)24-23-16-5-3-15(4-6-16)21(27)28/h3-6,11-12H,7-10,22H2,1-2H3,(H,27,28)/b24-23+.
What are the key properties of 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid?
4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid has a molecular weight of 445.43 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-bis(2-acetyloxyethoxy)-4-aminophenyl]diazenyl]benzoic acid is sourced from PubChem (CID 18764592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).