ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate

C14H18N2O4 — CID 135459171

IUPACethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(OCC)cc1)=C(C)O
InChIInChI=1S/C14H18N2O4/c1-4-19-12-8-6-11(7-9-12)15-16-13(10(3)17)14(18)20-5-2/h6-9,17H,4-5H2,1-3H3/b13-10?,16-15+
InChIKeyJGTCKRVLHMVIFK-PJRMFTMZSA-N
MW278.31 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate

ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate (PubChem CID 135459171) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
PubChem CID135459171
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(OCC)cc1)=C(C)O
InChIInChI=1S/C14H18N2O4/c1-4-19-12-8-6-11(7-9-12)15-16-13(10(3)17)14(18)20-5-2/h6-9,17H,4-5H2,1-3H3/b13-10?,16-15+
InChIKeyJGTCKRVLHMVIFK-PJRMFTMZSA-N
XLogP3.52
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (Z)-2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxybut-2-enoate
CID 135439877
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate
CID 135493479
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate
CID 135402311
ethyl (Z)-4,4,4-trifluoro-2-[(4-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135475549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate (CID 135459171) is ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(OCC)cc1)=C(C)O.
What is the InChIKey of ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
The InChIKey is JGTCKRVLHMVIFK-PJRMFTMZSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-19-12-8-6-11(7-9-12)15-16-13(10(3)17)14(18)20-5-2/h6-9,17H,4-5H2,1-3H3/b13-10?,16-15+.
What are the key properties of ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate?
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135459171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).