methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate

C23H21FN4O5 — CID 135984115

IUPACmethyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1nnc2cc(F)c(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C23H21FN4O5/c1-32-21(29)12-33-20-9-5-4-8-17(20)28-19-11-18(15(24)10-16(19)25-26-28)27-22(30)13-6-2-3-7-14(13)23(27)31/h4-5,8-11,30-31H,2-3,6-7,12H2,1H3
InChIKeyMKQZDXXIJGSHLX-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate

methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate (PubChem CID 135984115) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate
PubChem CID135984115
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Namemethyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1nnc2cc(F)c(-n3c(O)c4c(c3O)CCCC4)cc21
InChIInChI=1S/C23H21FN4O5/c1-32-21(29)12-33-20-9-5-4-8-17(20)28-19-11-18(15(24)10-16(19)25-26-28)27-22(30)13-6-2-3-7-14(13)23(27)31/h4-5,8-11,30-31H,2-3,6-7,12H2,1H3
InChIKeyMKQZDXXIJGSHLX-UHFFFAOYSA-N
XLogP3.19
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate (CID 135984115) is methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate is COC(=O)COc1ccccc1-n1nnc2cc(F)c(-n3c(O)c4c(c3O)CCCC4)cc21.
What is the InChIKey of methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate?
The InChIKey is MKQZDXXIJGSHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-32-21(29)12-33-20-9-5-4-8-17(20)28-19-11-18(15(24)10-16(19)25-26-28)27-22(30)13-6-2-3-7-14(13)23(27)31/h4-5,8-11,30-31H,2-3,6-7,12H2,1H3.
What are the key properties of methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate?
methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate has a molecular weight of 452.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[6-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]acetate is sourced from PubChem (CID 135984115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).