diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate

C19H20N2O5 — CID 15528106

IUPACdiethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(/N=N/c2ccc(CO)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C19H20N2O5/c1-3-25-18(23)14-9-15(19(24)26-4-2)11-17(10-14)21-20-16-7-5-13(12-22)6-8-16/h5-11,22H,3-4,12H2,1-2H3/b21-20+
InChIKeyGEJCOXCTUQEWGI-QZQOTICOSA-N
MW356.38 g/mol
LogP3.95
Rot. Bonds7

About diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate

diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate (PubChem CID 15528106) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
PubChem CID15528106
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namediethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(/N=N/c2ccc(CO)cc2)cc(C(=O)OCC)c1
InChIInChI=1S/C19H20N2O5/c1-3-25-18(23)14-9-15(19(24)26-4-2)11-17(10-14)21-20-16-7-5-13(12-22)6-8-16/h5-11,22H,3-4,12H2,1-2H3/b21-20+
InChIKeyGEJCOXCTUQEWGI-QZQOTICOSA-N
XLogP3.95
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-(thiophen-2-yldiazenyl)benzoate
CID 102298943
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794468

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate (CID 15528106) is diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(/N=N/c2ccc(CO)cc2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate?
The InChIKey is GEJCOXCTUQEWGI-QZQOTICOSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-25-18(23)14-9-15(19(24)26-4-2)11-17(10-14)21-20-16-7-5-13(12-22)6-8-16/h5-11,22H,3-4,12H2,1-2H3/b21-20+.
What are the key properties of diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate?
diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-(hydroxymethyl)phenyl]diazenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 15528106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).