(4-ethenylphenyl)methyl 4-azidobenzoate

C16H13N3O2 — CID 138593704

IUPAC(4-ethenylphenyl)methyl 4-azidobenzoate
SMILESC=Cc1ccc(COC(=O)c2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-2-12-3-5-13(6-4-12)11-21-16(20)14-7-9-15(10-8-14)18-19-17/h2-10H,1,11H2
InChIKeyGLZIXYMSNVIWIK-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.63
Rot. Bonds5

About (4-ethenylphenyl)methyl 4-azidobenzoate

(4-ethenylphenyl)methyl 4-azidobenzoate (PubChem CID 138593704) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 4-azidobenzoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 4-azidobenzoate
PubChem CID138593704
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name(4-ethenylphenyl)methyl 4-azidobenzoate
SMILESC=Cc1ccc(COC(=O)c2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-2-12-3-5-13(6-4-12)11-21-16(20)14-7-9-15(10-8-14)18-19-17/h2-10H,1,11H2
InChIKeyGLZIXYMSNVIWIK-UHFFFAOYSA-N
XLogP4.63
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
(4-ethenylphenyl)methyl 4-ethoxycarbonyloxybenzoate
CID 122625881
2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]anilino]benzoyl]oxyethyl 4-[4-[(4-ethenylphenyl)methoxymethyl]-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]anilino]benzoate
CID 89417418
(2-hydroxy-3-methoxypropyl) 4-azidobenzoate
CID 168800402
2-(2-hydroxyethoxy)ethyl 4-azidobenzoate
CID 171737111
pentyl 4-azidobenzoate
CID 141242648
2-(4-azidobenzoyl)oxyethyl 4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]benzoate
CID 171737097
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
decyl 4-azidobenzoate
CID 141242646
2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
CID 54141811
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
CID 100914134

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 4-azidobenzoate?
The IUPAC name of (4-ethenylphenyl)methyl 4-azidobenzoate (CID 138593704) is (4-ethenylphenyl)methyl 4-azidobenzoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 4-azidobenzoate?
The canonical SMILES for (4-ethenylphenyl)methyl 4-azidobenzoate is C=Cc1ccc(COC(=O)c2ccc(N=[N+]=[N-])cc2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 4-azidobenzoate?
The InChIKey is GLZIXYMSNVIWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-2-12-3-5-13(6-4-12)11-21-16(20)14-7-9-15(10-8-14)18-19-17/h2-10H,1,11H2.
What are the key properties of (4-ethenylphenyl)methyl 4-azidobenzoate?
(4-ethenylphenyl)methyl 4-azidobenzoate has a molecular weight of 279.30 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 4-azidobenzoate is sourced from PubChem (CID 138593704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).