3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid

C16H13ClN4O3 — CID 164628272

IUPAC3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C16H13ClN4O3/c17-12-3-7-14(8-4-12)24-13-5-1-11(2-6-13)16-18-20-21(19-16)10-9-15(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeyITQMAQLTSWAIKM-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.26
Rot. Bonds6

About 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid

3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid (PubChem CID 164628272) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid
PubChem CID164628272
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid
SMILESO=C(O)CCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C16H13ClN4O3/c17-12-3-7-14(8-4-12)24-13-5-1-11(2-6-13)16-18-20-21(19-16)10-9-15(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeyITQMAQLTSWAIKM-UHFFFAOYSA-N
XLogP3.26
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid (CID 164628272) is 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid is O=C(O)CCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
The InChIKey is ITQMAQLTSWAIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-12-3-7-14(8-4-12)24-13-5-1-11(2-6-13)16-18-20-21(19-16)10-9-15(22)23/h1-8H,9-10H2,(H,22,23).
What are the key properties of 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid?
3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid has a molecular weight of 344.76 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-chlorophenoxy)phenyl]tetrazol-2-yl]propanoic acid is sourced from PubChem (CID 164628272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).