ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate

C16H19N3O3 — CID 170486264

IUPACethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(21)11-10-15(20)14-8-6-13(7-9-14)5-3-4-12-18-19-17/h3,5-9H,2,4,10-12H2,1H3
InChIKeyUZIXEWZYCXJJNI-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.93
Rot. Bonds9

About ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate

ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate (PubChem CID 170486264) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
PubChem CID170486264
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(21)11-10-15(20)14-8-6-13(7-9-14)5-3-4-12-18-19-17/h3,5-9H,2,4,10-12H2,1H3
InChIKeyUZIXEWZYCXJJNI-UHFFFAOYSA-N
XLogP3.93
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169462686
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
1-[4-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486101
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
CID 170798880
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate (CID 170486264) is ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(C=CCCN=[N+]=[N-])cc1.
What is the InChIKey of ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate?
The InChIKey is UZIXEWZYCXJJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-22-16(21)11-10-15(20)14-8-6-13(7-9-14)5-3-4-12-18-19-17/h3,5-9H,2,4,10-12H2,1H3.
What are the key properties of ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate?
ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate has a molecular weight of 301.35 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 170486264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).