2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate

C16H13ClN4O3 — CID 2570767

IUPAC2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCCOc1ccccc1Cl)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H13ClN4O3/c17-14-3-1-2-4-15(14)23-9-10-24-16(22)12-5-7-13(8-6-12)21-11-18-19-20-21/h1-8,11H,9-10H2
InChIKeyPICRJXTUDZSREB-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.55
Rot. Bonds6

About 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate

2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate (PubChem CID 2570767) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate
PubChem CID2570767
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCCOc1ccccc1Cl)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C16H13ClN4O3/c17-14-3-1-2-4-15(14)23-9-10-24-16(22)12-5-7-13(8-6-12)21-11-18-19-20-21/h1-8,11H,9-10H2
InChIKeyPICRJXTUDZSREB-UHFFFAOYSA-N
XLogP2.55
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.55
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-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate (CID 2570767) is 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate is O=C(OCCOc1ccccc1Cl)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is PICRJXTUDZSREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-14-3-1-2-4-15(14)23-9-10-24-16(22)12-5-7-13(8-6-12)21-11-18-19-20-21/h1-8,11H,9-10H2.
What are the key properties of 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate?
2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 344.76 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2570767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).