3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid

C16H14N4O3 — CID 67316601

IUPAC3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c(C)c1
InChIInChI=1S/C16H14N4O3/c1-10-5-14(23-2)3-4-15(10)11-6-12(16(21)22)8-13(7-11)20-9-17-18-19-20/h3-9H,1-2H3,(H,21,22)
InChIKeyRMWWYDFFHWQLLP-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.34
Rot. Bonds4

About 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid

3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid (PubChem CID 67316601) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid
PubChem CID67316601
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c(C)c1
InChIInChI=1S/C16H14N4O3/c1-10-5-14(23-2)3-4-15(10)11-6-12(16(21)22)8-13(7-11)20-9-17-18-19-20/h3-9H,1-2H3,(H,21,22)
InChIKeyRMWWYDFFHWQLLP-UHFFFAOYSA-N
XLogP2.34
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid (CID 67316601) is 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid is COc1ccc(-c2cc(C(=O)O)cc(-n3cnnn3)c2)c(C)c1.
What is the InChIKey of 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
The InChIKey is RMWWYDFFHWQLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-10-5-14(23-2)3-4-15(10)11-6-12(16(21)22)8-13(7-11)20-9-17-18-19-20/h3-9H,1-2H3,(H,21,22).
What are the key properties of 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid?
3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-methylphenyl)-5-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 67316601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).