methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate

C22H17FN4O3 — CID 73052678

IUPACmethyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F
InChIInChI=1S/C22H17FN4O3/c1-29-21(28)14-30-20-13-7-4-9-16(20)15-8-2-3-10-17(15)22-24-25-26-27(22)19-12-6-5-11-18(19)23/h2-13H,14H2,1H3
InChIKeyQILJPZVGFIXWIM-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.69
Rot. Bonds6

About methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate

methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate (PubChem CID 73052678) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate
PubChem CID73052678
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Namemethyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F
InChIInChI=1S/C22H17FN4O3/c1-29-21(28)14-30-20-13-7-4-9-16(20)15-8-2-3-10-17(15)22-24-25-26-27(22)19-12-6-5-11-18(19)23/h2-13H,14H2,1H3
InChIKeyQILJPZVGFIXWIM-UHFFFAOYSA-N
XLogP3.69
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate (CID 73052678) is methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate is COC(=O)COc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F.
What is the InChIKey of methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
The InChIKey is QILJPZVGFIXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-29-21(28)14-30-20-13-7-4-9-16(20)15-8-2-3-10-17(15)22-24-25-26-27(22)19-12-6-5-11-18(19)23/h2-13H,14H2,1H3.
What are the key properties of methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate has a molecular weight of 404.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate is sourced from PubChem (CID 73052678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).