benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate

C19H20N4O3 — CID 139364268

IUPACbenzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate
SMILESCC(COc1ccc(C(=O)OCc2ccccc2)cc1)Cn1cnnn1
InChIInChI=1S/C19H20N4O3/c1-15(11-23-14-20-21-22-23)12-25-18-9-7-17(8-10-18)19(24)26-13-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3
InChIKeyWELAODPQMVHFBU-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.75
Rot. Bonds8

About benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate

benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate (PubChem CID 139364268) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate
PubChem CID139364268
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namebenzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate
SMILESCC(COc1ccc(C(=O)OCc2ccccc2)cc1)Cn1cnnn1
InChIInChI=1S/C19H20N4O3/c1-15(11-23-14-20-21-22-23)12-25-18-9-7-17(8-10-18)19(24)26-13-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3
InChIKeyWELAODPQMVHFBU-UHFFFAOYSA-N
XLogP2.75
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoic acid
CID 139364228
benzyl 4-(3-amino-2-methylpropoxy)benzoate;hydrochloride
CID 175789859
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-[(2S)-2-hydroxy-3-(triazol-1-yl)propoxy]benzoate;benzyl 4-[(2S)-2-hydroxy-3-(triazol-2-yl)propoxy]benzoate;sulfane
CID 160817220
(4-ethoxyphenyl)methyl benzoate
CID 91595481
benzyl 4-[2-methoxy-3-(1-methylpyrazol-3-yl)propoxy]benzoate
CID 139348394
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
benzyl 4-[3-[methyl(propan-2-yl)amino]propoxy]benzoate
CID 67577954
benzyl 4-(3-ethoxypentoxy)benzoate
CID 163788919

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate?
The IUPAC name of benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate (CID 139364268) is benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate.
What is the SMILES notation for benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate?
The canonical SMILES for benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate is CC(COc1ccc(C(=O)OCc2ccccc2)cc1)Cn1cnnn1.
What is the InChIKey of benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate?
The InChIKey is WELAODPQMVHFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-15(11-23-14-20-21-22-23)12-25-18-9-7-17(8-10-18)19(24)26-13-16-5-3-2-4-6-16/h2-10,14-15H,11-13H2,1H3.
What are the key properties of benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate?
benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-methyl-3-(tetrazol-1-yl)propoxy]benzoate is sourced from PubChem (CID 139364268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).