3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate

C19H20N4O3 — CID 86902664

IUPAC3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C19H20N4O3/c1-2-25-17-12-7-6-11-16(17)19(24)26-14-8-13-23-21-18(20-22-23)15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3
InChIKeyLBJGKTIVHOBNPH-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.99
Rot. Bonds8

About 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate

3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate (PubChem CID 86902664) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate.

Molecular Properties

Compound Name3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate
PubChem CID86902664
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)OCCCn1nnc(-c2ccccc2)n1
InChIInChI=1S/C19H20N4O3/c1-2-25-17-12-7-6-11-16(17)19(24)26-14-8-13-23-21-18(20-22-23)15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3
InChIKeyLBJGKTIVHOBNPH-UHFFFAOYSA-N
XLogP2.99
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.99
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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Related Compounds

3-(5-phenyltetrazol-2-yl)propyl 6-propan-2-yloxypyridine-3-carboxylate
CID 86902595
3-(5-phenyltetrazol-2-yl)propyl 4-methylpentanoate
CID 86902685
3-(5-phenyltetrazol-2-yl)propyl (E)-3-phenylprop-2-enoate
CID 86902611
3-(5-phenyltetrazol-2-yl)propyl 2-cyclopentylacetate
CID 86902646
[2-oxo-2-(4-phenylphenyl)ethyl] 2-ethoxybenzoate
CID 7758309
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
hexyl 2-hexoxybenzoate
CID 86163108
dodecyl 2-dodecoxybenzoate
CID 57240468
butyl 2-octoxybenzoate
CID 50943104
hexyl 2-butoxybenzoate
CID 70562326
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
butyl 2-nonoxybenzoate
CID 151830441

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate?
The IUPAC name of 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate (CID 86902664) is 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate.
What is the SMILES notation for 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate?
The canonical SMILES for 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate is CCOc1ccccc1C(=O)OCCCn1nnc(-c2ccccc2)n1.
What is the InChIKey of 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate?
The InChIKey is LBJGKTIVHOBNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-2-25-17-12-7-6-11-16(17)19(24)26-14-8-13-23-21-18(20-22-23)15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3.
What are the key properties of 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate?
3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate has a molecular weight of 352.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyltetrazol-2-yl)propyl 2-ethoxybenzoate is sourced from PubChem (CID 86902664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).