3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid

C16H14N4O4 — CID 67316016

IUPAC3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c1
InChIInChI=1S/C16H14N4O4/c1-23-13-3-4-15(24-2)14(8-13)10-5-11(16(21)22)7-12(6-10)20-9-17-18-19-20/h3-9H,1-2H3,(H,21,22)
InChIKeyZPDWGIPIHXDNRI-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.04
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid

3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid (PubChem CID 67316016) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid
PubChem CID67316016
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c1
InChIInChI=1S/C16H14N4O4/c1-23-13-3-4-15(24-2)14(8-13)10-5-11(16(21)22)7-12(6-10)20-9-17-18-19-20/h3-9H,1-2H3,(H,21,22)
InChIKeyZPDWGIPIHXDNRI-UHFFFAOYSA-N
XLogP2.04
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid (CID 67316016) is 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid is COc1ccc(OC)c(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid?
The InChIKey is ZPDWGIPIHXDNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-23-13-3-4-15(24-2)14(8-13)10-5-11(16(21)22)7-12(6-10)20-9-17-18-19-20/h3-9H,1-2H3,(H,21,22).
What are the key properties of 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid?
3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 67316016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).