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

C41H30F2N8O4 — CID 158399672

IUPAC2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F.Oc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F
InChIInChI=1S/C22H17FN4O3.C19H13FN4O/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;20-16-10-4-5-11-17(16)24-19(21-22-23-24)15-9-2-1-7-13(15)14-8-3-6-12-18(14)25/h2-13H,14H2,1H3;1-12,25H
InChIKeyGXYJSNZRNFLWBS-UHFFFAOYSA-N
MW736.74 g/mol
LogP7.53
Rot. Bonds9

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

2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate (PubChem CID 158399672) has the molecular formula C41H30F2N8O4 and a molecular weight of 736.74 g/mol. Its IUPAC name is 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate
PubChem CID158399672
Molecular FormulaC41H30F2N8O4
Molecular Weight736.74 g/mol
Exact Mass736.24
IUPAC Name2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F.Oc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F
InChIInChI=1S/C22H17FN4O3.C19H13FN4O/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;20-16-10-4-5-11-17(16)24-19(21-22-23-24)15-9-2-1-7-13(15)14-8-3-6-12-18(14)25/h2-13H,14H2,1H3;1-12,25H
InChIKeyGXYJSNZRNFLWBS-UHFFFAOYSA-N
XLogP7.53
TPSA142.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.74
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
The IUPAC name of 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate (CID 158399672) is 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate is COC(=O)COc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F.Oc1ccccc1-c1ccccc1-c1nnnn1-c1ccccc1F.
What is the InChIKey of 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
The InChIKey is GXYJSNZRNFLWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3.C19H13FN4O/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;20-16-10-4-5-11-17(16)24-19(21-22-23-24)15-9-2-1-7-13(15)14-8-3-6-12-18(14)25/h2-13H,14H2,1H3;1-12,25H.
What are the key properties of 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate?
2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate has a molecular weight of 736.74 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenol;methyl 2-[2-[2-[1-(2-fluorophenyl)tetrazol-5-yl]phenyl]phenoxy]acetate is sourced from PubChem (CID 158399672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).