2-phenoxyethyl 4-(tetrazol-1-yl)benzoate

C16H14N4O3 — CID 2535487

IUPAC2-phenoxyethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(23-11-10-22-15-4-2-1-3-5-15)13-6-8-14(9-7-13)20-12-17-18-19-20/h1-9,12H,10-11H2
InChIKeyFUYAYRJSRQQARG-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.90
Rot. Bonds6

About 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate

2-phenoxyethyl 4-(tetrazol-1-yl)benzoate (PubChem CID 2535487) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-phenoxyethyl 4-(tetrazol-1-yl)benzoate
PubChem CID2535487
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-phenoxyethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCCOc1ccccc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(23-11-10-22-15-4-2-1-3-5-15)13-6-8-14(9-7-13)20-12-17-18-19-20/h1-9,12H,10-11H2
InChIKeyFUYAYRJSRQQARG-UHFFFAOYSA-N
XLogP1.90
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate (CID 2535487) is 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate is O=C(OCCOc1ccccc1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is FUYAYRJSRQQARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-16(23-11-10-22-15-4-2-1-3-5-15)13-6-8-14(9-7-13)20-12-17-18-19-20/h1-9,12H,10-11H2.
What are the key properties of 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate?
2-phenoxyethyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 310.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).