methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate

C18H15N3O3 — CID 166437290

IUPACmethyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC(C)(O)c2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C18H15N3O3/c1-18(23,15-5-3-4-6-16(15)20-21-19)12-11-13-7-9-14(10-8-13)17(22)24-2/h3-10,23H,1-2H3
InChIKeyFHZIZNDWFBZRMK-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.67
Rot. Bonds3

About methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate

methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate (PubChem CID 166437290) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate
PubChem CID166437290
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Namemethyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC(C)(O)c2ccccc2N=[N+]=[N-])cc1
InChIInChI=1S/C18H15N3O3/c1-18(23,15-5-3-4-6-16(15)20-21-19)12-11-13-7-9-14(10-8-13)17(22)24-2/h3-10,23H,1-2H3
InChIKeyFHZIZNDWFBZRMK-UHFFFAOYSA-N
XLogP3.67
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-azidophenyl)sulfonylamino]benzoate
CID 102236482
methyl 4-[(2-azidobenzoyl)amino]benzoate
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CID 640163
methyl 3-azido-4-hydroxybenzoate
CID 62706001
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl benzoate azide
CID 161139797
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
CID 141398658
methyl 4-[3-hydroxy-3-(propan-2-yloxymethyl)pent-1-ynyl]benzoate
CID 171072292
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641
methyl 3-azido-4-(2-methoxyanilino)benzoate
CID 169326171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate?
The IUPAC name of methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate (CID 166437290) is methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate is COC(=O)c1ccc(C#CC(C)(O)c2ccccc2N=[N+]=[N-])cc1.
What is the InChIKey of methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate?
The InChIKey is FHZIZNDWFBZRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-18(23,15-5-3-4-6-16(15)20-21-19)12-11-13-7-9-14(10-8-13)17(22)24-2/h3-10,23H,1-2H3.
What are the key properties of methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate?
methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate has a molecular weight of 321.34 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-azidophenyl)-3-hydroxybut-1-ynyl]benzoate is sourced from PubChem (CID 166437290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).