ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate

C15H17N3O3 — CID 169462686

IUPACethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCN=[N+]=[N-])cc1
InChIInChI=1S/C15H17N3O3/c1-2-21-15(20)10-9-14(19)13-7-5-12(6-8-13)4-3-11-17-18-16/h3-8H,2,9-11H2,1H3
InChIKeyZNMBCCGCGBWJSU-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.54
Rot. Bonds8

About ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate

ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate (PubChem CID 169462686) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
PubChem CID169462686
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCN=[N+]=[N-])cc1
InChIInChI=1S/C15H17N3O3/c1-2-21-15(20)10-9-14(19)13-7-5-12(6-8-13)4-3-11-17-18-16/h3-8H,2,9-11H2,1H3
InChIKeyZNMBCCGCGBWJSU-UHFFFAOYSA-N
XLogP3.54
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
CID 170486264
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
1-[4-(3-azidoprop-1-enyl)phenyl]-2-methylpropan-1-one
CID 169462265
1-(3-azidoprop-1-enyl)-4-ethoxybenzene
CID 151962679
methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
CID 170798880
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
4-[4-(3-azidoprop-1-enyl)phenoxy]aniline
CID 169462676
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
1-(3-azidoprop-1-enyl)-4-chlorobenzene
CID 141280694

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate (CID 169462686) is ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(C=CCN=[N+]=[N-])cc1.
What is the InChIKey of ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate?
The InChIKey is ZNMBCCGCGBWJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-21-15(20)10-9-14(19)13-7-5-12(6-8-13)4-3-11-17-18-16/h3-8H,2,9-11H2,1H3.
What are the key properties of ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate?
ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate has a molecular weight of 287.32 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 169462686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).