methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate

C15H12N2O4 — CID 136794481

IUPACmethyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1
InChIInChI=1S/C15H12N2O4/c1-21-15(20)10-2-4-12(5-3-10)16-17-13-6-7-14(19)11(8-13)9-18/h2-9,19H,1H3/b17-16+
InChIKeyXXSUPQXOETXENZ-WUKNDPDISA-N
MW284.27 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate

methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 136794481) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
PubChem CID136794481
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1
InChIInChI=1S/C15H12N2O4/c1-21-15(20)10-2-4-12(5-3-10)16-17-13-6-7-14(19)11(8-13)9-18/h2-9,19H,1H3/b17-16+
InChIKeyXXSUPQXOETXENZ-WUKNDPDISA-N
XLogP3.41
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794477
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
CID 137190326
CID 137190326
methyl 4-[(4-acetylphenyl)diazenyl]-2-hydroxybenzoate
CID 142112506
methyl 4-ethynyl-3-formylbenzoate
CID 178201650
5-[(2,4-dimethylphenyl)diazenyl]-2-hydroxybenzaldehyde
CID 136794282
2-hydroxy-5-[1,2,2-tris(3-formyl-4-hydroxyphenyl)ethenyl]benzaldehyde
CID 146013313
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
[(E)-[5-[(4-acetylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]urea
CID 135698985
methyl 5-[(4-benzoyloxy-3-methoxycarbonylphenyl)diazenyl]-2-hydroxybenzoate
CID 141026175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate (CID 136794481) is methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1.
What is the InChIKey of methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is XXSUPQXOETXENZ-WUKNDPDISA-N. The full InChI is InChI=1S/C15H12N2O4/c1-21-15(20)10-2-4-12(5-3-10)16-17-13-6-7-14(19)11(8-13)9-18/h2-9,19H,1H3/b17-16+.
What are the key properties of methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 284.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 136794481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).