ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate

C14H14N2O4 — CID 170472134

IUPACethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1NC(=O)C=NO
InChIInChI=1S/C14H14N2O4/c1-2-20-14(18)9-5-7-11-6-3-4-8-12(11)16-13(17)10-15-19/h3-4,6,8,10,19H,2,9H2,1H3,(H,16,17)
InChIKeyOOLUADZWRFISJU-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.39
Rot. Bonds4

About ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate

ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate (PubChem CID 170472134) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate
PubChem CID170472134
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1NC(=O)C=NO
InChIInChI=1S/C14H14N2O4/c1-2-20-14(18)9-5-7-11-6-3-4-8-12(11)16-13(17)10-15-19/h3-4,6,8,10,19H,2,9H2,1H3,(H,16,17)
InChIKeyOOLUADZWRFISJU-UHFFFAOYSA-N
XLogP1.39
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
2-hydroxyimino-N-(2-methylphenyl)acetamide
CID 6399302
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61457466
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate (CID 170472134) is ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate is CCOC(=O)CC#Cc1ccccc1NC(=O)C=NO.
What is the InChIKey of ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate?
The InChIKey is OOLUADZWRFISJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-20-14(18)9-5-7-11-6-3-4-8-12(11)16-13(17)10-15-19/h3-4,6,8,10,19H,2,9H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate?
ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate has a molecular weight of 274.28 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate is sourced from PubChem (CID 170472134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).