3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid

C12H14N4O3 — CID 4912749

IUPAC3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)n2cnnn2)cc1
InChIInChI=1S/C12H14N4O3/c1-2-19-10-5-3-9(4-6-10)11(7-12(17)18)16-8-13-14-15-16/h3-6,8,11H,2,7H2,1H3,(H,17,18)
InChIKeyATXWWQXGHKYBJB-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.14
Rot. Bonds6

About 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid

3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid (PubChem CID 4912749) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
PubChem CID4912749
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)n2cnnn2)cc1
InChIInChI=1S/C12H14N4O3/c1-2-19-10-5-3-9(4-6-10)11(7-12(17)18)16-8-13-14-15-16/h3-6,8,11H,2,7H2,1H3,(H,17,18)
InChIKeyATXWWQXGHKYBJB-UHFFFAOYSA-N
XLogP1.14
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid (CID 4912749) is 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid is CCOc1ccc(C(CC(=O)O)n2cnnn2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
The InChIKey is ATXWWQXGHKYBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-19-10-5-3-9(4-6-10)11(7-12(17)18)16-8-13-14-15-16/h3-6,8,11H,2,7H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid?
3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-3-(tetrazol-1-yl)propanoic acid is sourced from PubChem (CID 4912749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).