ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate

C16H22N4O3 — CID 652147

IUPACethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate
SMILESCCCCOc1ccc(-c2nnn(C(C)C(=O)OCC)n2)cc1
InChIInChI=1S/C16H22N4O3/c1-4-6-11-23-14-9-7-13(8-10-14)15-17-19-20(18-15)12(3)16(21)22-5-2/h7-10,12H,4-6,11H2,1-3H3
InChIKeyUKWJCZGGDPFBFK-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.64
Rot. Bonds8

About ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate

ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate (PubChem CID 652147) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate
PubChem CID652147
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate
SMILESCCCCOc1ccc(-c2nnn(C(C)C(=O)OCC)n2)cc1
InChIInChI=1S/C16H22N4O3/c1-4-6-11-23-14-9-7-13(8-10-14)15-17-19-20(18-15)12(3)16(21)22-5-2/h7-10,12H,4-6,11H2,1-3H3
InChIKeyUKWJCZGGDPFBFK-UHFFFAOYSA-N
XLogP2.64
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.64
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 ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate?
The IUPAC name of ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate (CID 652147) is ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate is CCCCOc1ccc(-c2nnn(C(C)C(=O)OCC)n2)cc1.
What is the InChIKey of ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate?
The InChIKey is UKWJCZGGDPFBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-4-6-11-23-14-9-7-13(8-10-14)15-17-19-20(18-15)12(3)16(21)22-5-2/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate?
ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate has a molecular weight of 318.38 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-butoxyphenyl)tetrazol-2-yl]propanoate is sourced from PubChem (CID 652147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).