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

C16H14N2O4 — CID 136794468

IUPACethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
SMILESCCOC(=O)c1cccc(/N=N/c2ccc(O)c(C=O)c2)c1
InChIInChI=1S/C16H14N2O4/c1-2-22-16(21)11-4-3-5-13(8-11)17-18-14-6-7-15(20)12(9-14)10-19/h3-10,20H,2H2,1H3/b18-17+
InChIKeyLQNJBGSEKUFAMP-ISLYRVAYSA-N
MW298.30 g/mol
LogP3.80
Rot. Bonds5

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

ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 136794468) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
PubChem CID136794468
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Nameethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
SMILESCCOC(=O)c1cccc(/N=N/c2ccc(O)c(C=O)c2)c1
InChIInChI=1S/C16H14N2O4/c1-2-22-16(21)11-4-3-5-13(8-11)17-18-14-6-7-15(20)12(9-14)10-19/h3-10,20H,2H2,1H3/b18-17+
InChIKeyLQNJBGSEKUFAMP-ISLYRVAYSA-N
XLogP3.80
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.80
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
(3-ethoxycarbonylphenyl)iminoazanium
CID 144841840
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzoate
CID 4257096
ethyl 4-[[4-hydroxy-3-(octyliminomethyl)phenyl]diazenyl]benzoate
CID 136745238
ethyl 3-[2-(3,4-dihydroxyphenyl)ethenyl]benzoate
CID 68979803
ethyl 2-[(E)-[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135536542
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-[[amino-(nitrosooxyamino)methylidene]amino]benzoate
CID 87923954
ethyl 3-[[2-[(4-ethoxycarbonylphenyl)diazenyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-imidazol-4-yl]diazenyl]benzoate
CID 135693166
ethyl 3-formyl-4-trimethylsilyloxybenzoate
CID 167723908

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate (CID 136794468) is ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate is CCOC(=O)c1cccc(/N=N/c2ccc(O)c(C=O)c2)c1.
What is the InChIKey of ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is LQNJBGSEKUFAMP-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-2-22-16(21)11-4-3-5-13(8-11)17-18-14-6-7-15(20)12(9-14)10-19/h3-10,20H,2H2,1H3/b18-17+.
What are the key properties of ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate?
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 298.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 136794468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).