2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid

C14H18N4O3 — CID 79789895

IUPAC2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCOc1ccc(-c2nnnn2C(C)(CC)C(=O)O)cc1
InChIInChI=1S/C14H18N4O3/c1-4-14(3,13(19)20)18-12(15-16-17-18)10-6-8-11(9-7-10)21-5-2/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyZIDYWKAEQOFMEI-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.95
Rot. Bonds6

About 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid

2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 79789895) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID79789895
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCOc1ccc(-c2nnnn2C(C)(CC)C(=O)O)cc1
InChIInChI=1S/C14H18N4O3/c1-4-14(3,13(19)20)18-12(15-16-17-18)10-6-8-11(9-7-10)21-5-2/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyZIDYWKAEQOFMEI-UHFFFAOYSA-N
XLogP1.95
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 79789895) is 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid is CCOc1ccc(-c2nnnn2C(C)(CC)C(=O)O)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is ZIDYWKAEQOFMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-4-14(3,13(19)20)18-12(15-16-17-18)10-6-8-11(9-7-10)21-5-2/h6-9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79789895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).