methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate

C17H16N4O3 — CID 68980369

IUPACmethyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnn(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-23-15-8-6-12(7-9-15)11-21-19-16(18-20-21)13-4-3-5-14(10-13)17(22)24-2/h3-10H,11H2,1-2H3
InChIKeyGRPYHHYVFWCFHC-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate

methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate (PubChem CID 68980369) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
PubChem CID68980369
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Namemethyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nnn(Cc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C17H16N4O3/c1-23-15-8-6-12(7-9-15)11-21-19-16(18-20-21)13-4-3-5-14(10-13)17(22)24-2/h3-10H,11H2,1-2H3
InChIKeyGRPYHHYVFWCFHC-UHFFFAOYSA-N
XLogP2.18
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate (CID 68980369) is methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate is COC(=O)c1cccc(-c2nnn(Cc3ccc(OC)cc3)n2)c1.
What is the InChIKey of methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
The InChIKey is GRPYHHYVFWCFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-15-8-6-12(7-9-15)11-21-19-16(18-20-21)13-4-3-5-14(10-13)17(22)24-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate?
methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 68980369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).