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

C18H17FN4O3 — CID 139364229

IUPACbenzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OCC(F)Cn2cnnn2)cc1
InChIInChI=1S/C18H17FN4O3/c19-16(10-23-13-20-21-22-23)12-25-17-8-6-15(7-9-17)18(24)26-11-14-4-2-1-3-5-14/h1-9,13,16H,10-12H2
InChIKeyOWXJLAVAJJOLBR-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.45
Rot. Bonds8

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

benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate (PubChem CID 139364229) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate
PubChem CID139364229
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Namebenzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OCC(F)Cn2cnnn2)cc1
InChIInChI=1S/C18H17FN4O3/c19-16(10-23-13-20-21-22-23)12-25-17-8-6-15(7-9-17)18(24)26-11-14-4-2-1-3-5-14/h1-9,13,16H,10-12H2
InChIKeyOWXJLAVAJJOLBR-UHFFFAOYSA-N
XLogP2.45
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate?
The IUPAC name of benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate (CID 139364229) is benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate.
What is the SMILES notation for benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate?
The canonical SMILES for benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate is O=C(OCc1ccccc1)c1ccc(OCC(F)Cn2cnnn2)cc1.
What is the InChIKey of benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate?
The InChIKey is OWXJLAVAJJOLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-16(10-23-13-20-21-22-23)12-25-17-8-6-15(7-9-17)18(24)26-11-14-4-2-1-3-5-14/h1-9,13,16H,10-12H2.
What are the key properties of benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate?
benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate has a molecular weight of 356.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-fluoro-3-(tetrazol-1-yl)propoxy]benzoate is sourced from PubChem (CID 139364229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).