2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid

C13H16N4O3 — CID 66041777

IUPAC2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid
SMILESCOc1ccc(CCc2nnnn2C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N4O3/c1-9(13(18)19)17-12(14-15-16-17)8-5-10-3-6-11(20-2)7-4-10/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,19)
InChIKeyXVOGKTWXOLCBTC-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.11
Rot. Bonds6

About 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid

2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid (PubChem CID 66041777) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid
PubChem CID66041777
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid
SMILESCOc1ccc(CCc2nnnn2C(C)C(=O)O)cc1
InChIInChI=1S/C13H16N4O3/c1-9(13(18)19)17-12(14-15-16-17)8-5-10-3-6-11(20-2)7-4-10/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,19)
InChIKeyXVOGKTWXOLCBTC-UHFFFAOYSA-N
XLogP1.11
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid (CID 66041777) is 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid is COc1ccc(CCc2nnnn2C(C)C(=O)O)cc1.
What is the InChIKey of 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid?
The InChIKey is XVOGKTWXOLCBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(13(18)19)17-12(14-15-16-17)8-5-10-3-6-11(20-2)7-4-10/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid?
2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid has a molecular weight of 276.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methoxyphenyl)ethyl]tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66041777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).