methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate

C16H14N4O3 — CID 714070

IUPACmethyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C16H14N4O3/c1-22-16(21)13-4-2-11(3-5-13)10-23-14-8-6-12(7-9-14)15-17-19-20-18-15/h2-9H,10H2,1H3,(H,17,18,19,20)
InChIKeyQXQXLEOJBFRZKE-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate

methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate (PubChem CID 714070) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate
PubChem CID714070
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Namemethyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C16H14N4O3/c1-22-16(21)13-4-2-11(3-5-13)10-23-14-8-6-12(7-9-14)15-17-19-20-18-15/h2-9H,10H2,1H3,(H,17,18,19,20)
InChIKeyQXQXLEOJBFRZKE-UHFFFAOYSA-N
XLogP2.23
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate with MolForge

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Related Compounds

2-[4-(1h-Tetrazol-5-Yl)phenyl]-4h-Chromen-4-One
CID 46742374
1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 131955090
methyl 4-({4-[2-(2-amino-2-oxoethyl)-2H-tetrazol-5-yl]phenoxy}methyl)benzoate
CID 1267536
1-[2-hydroxy-3-methyl-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781054
1-[3-ethyl-2-hydroxy-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781055
5-[4-(4-Acetyl-3-hydroxy-2-propylbenzyloxy)phenyl]tetrazole
CID 13781057
4-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933360
1-[3-butyl-2-hydroxy-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]phenyl]ethanone
CID 13781064
2-hydroxy-3-propyl-4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzaldehyde
CID 13781077
2-methyl-6-(2H-tetrazol-5-yl)xanthen-9-one
CID 44531241
Methyl 4-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
CID 155511630
Methyl 4-[2-[3-(4-octylphenoxy)-2-oxobutyl]tetrazol-5-yl]benzoate
CID 155512562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate (CID 714070) is methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate?
The InChIKey is QXQXLEOJBFRZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-22-16(21)13-4-2-11(3-5-13)10-23-14-8-6-12(7-9-14)15-17-19-20-18-15/h2-9H,10H2,1H3,(H,17,18,19,20).
What are the key properties of methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate?
methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2H-tetrazol-5-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 714070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).