methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate

C29H21F3N2O3 — CID 67021520

IUPACmethyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C29H21F3N2O3/c1-36-28(35)21-9-5-10-23(17-21)37-22-15-13-20(14-16-22)27-24-11-6-12-25(29(30,31)32)26(24)33-34(27)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyLJHRIWCFXQDNMG-UHFFFAOYSA-N
MW502.49 g/mol
LogP7.35
Rot. Bonds6

About methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate

methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate (PubChem CID 67021520) has the molecular formula C29H21F3N2O3 and a molecular weight of 502.49 g/mol. Its IUPAC name is methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate
PubChem CID67021520
Molecular FormulaC29H21F3N2O3
Molecular Weight502.49 g/mol
Exact Mass502.15
IUPAC Namemethyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C29H21F3N2O3/c1-36-28(35)21-9-5-10-23(17-21)37-22-15-13-20(14-16-22)27-24-11-6-12-25(29(30,31)32)26(24)33-34(27)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyLJHRIWCFXQDNMG-UHFFFAOYSA-N
XLogP7.35
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate?
The IUPAC name of methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate (CID 67021520) is methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate.
What is the SMILES notation for methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate?
The canonical SMILES for methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate is COC(=O)c1cccc(Oc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate?
The InChIKey is LJHRIWCFXQDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O3/c1-36-28(35)21-9-5-10-23(17-21)37-22-15-13-20(14-16-22)27-24-11-6-12-25(29(30,31)32)26(24)33-34(27)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3.
What are the key properties of methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate?
methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate has a molecular weight of 502.49 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate is sourced from PubChem (CID 67021520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).