ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate

C14H18N4O3 — CID 649620

IUPACethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate
SMILESCCCOc1ccc(-c2nnn(CC(=O)OCC)n2)cc1
InChIInChI=1S/C14H18N4O3/c1-3-9-21-12-7-5-11(6-8-12)14-15-17-18(16-14)10-13(19)20-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyTZYCMUOZDLWTRG-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.69
Rot. Bonds7

About ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate

ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate (PubChem CID 649620) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate
PubChem CID649620
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Nameethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate
SMILESCCCOc1ccc(-c2nnn(CC(=O)OCC)n2)cc1
InChIInChI=1S/C14H18N4O3/c1-3-9-21-12-7-5-11(6-8-12)14-15-17-18(16-14)10-13(19)20-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyTZYCMUOZDLWTRG-UHFFFAOYSA-N
XLogP1.69
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate (CID 649620) is ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate is CCCOc1ccc(-c2nnn(CC(=O)OCC)n2)cc1.
What is the InChIKey of ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate?
The InChIKey is TZYCMUOZDLWTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-9-21-12-7-5-11(6-8-12)14-15-17-18(16-14)10-13(19)20-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate?
ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate has a molecular weight of 290.32 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-propoxyphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 649620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).