methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate

C30H23F3N2O3 — CID 11511895

IUPACmethyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)c1
InChIInChI=1S/C30H23F3N2O3/c1-37-29(36)23-12-5-10-21(16-23)19-38-24-13-6-11-22(17-24)28-25-14-7-15-26(30(31,32)33)27(25)34-35(28)18-20-8-3-2-4-9-20/h2-17H,18-19H2,1H3
InChIKeyAMBJLANZBDIHFS-UHFFFAOYSA-N
MW516.52 g/mol
LogP7.14
Rot. Bonds7

About methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate

methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate (PubChem CID 11511895) has the molecular formula C30H23F3N2O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate
PubChem CID11511895
Molecular FormulaC30H23F3N2O3
Molecular Weight516.52 g/mol
Exact Mass516.17
IUPAC Namemethyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)c1
InChIInChI=1S/C30H23F3N2O3/c1-37-29(36)23-12-5-10-21(16-23)19-38-24-13-6-11-22(17-24)28-25-14-7-15-26(30(31,32)33)27(25)34-35(28)18-20-8-3-2-4-9-20/h2-17H,18-19H2,1H3
InChIKeyAMBJLANZBDIHFS-UHFFFAOYSA-N
XLogP7.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate (CID 11511895) is methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)c1.
What is the InChIKey of methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
The InChIKey is AMBJLANZBDIHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O3/c1-37-29(36)23-12-5-10-21(16-23)19-38-24-13-6-11-22(17-24)28-25-14-7-15-26(30(31,32)33)27(25)34-35(28)18-20-8-3-2-4-9-20/h2-17H,18-19H2,1H3.
What are the key properties of methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate?
methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate has a molecular weight of 516.52 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 11511895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).