2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid

C30H23F3N2O3 — CID 11526414

IUPAC2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H23F3N2O3/c31-30(32,33)26-11-5-10-25-28(26)34-35(18-21-6-2-1-3-7-21)29(25)23-8-4-9-24(17-23)38-19-22-14-12-20(13-15-22)16-27(36)37/h1-15,17H,16,18-19H2,(H,36,37)
InChIKeyWDHNCGXMOBYBJG-UHFFFAOYSA-N
MW516.52 g/mol
LogP6.98
Rot. Bonds8

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

2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid (PubChem CID 11526414) has the molecular formula C30H23F3N2O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid
PubChem CID11526414
Molecular FormulaC30H23F3N2O3
Molecular Weight516.52 g/mol
Exact Mass516.17
IUPAC Name2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H23F3N2O3/c31-30(32,33)26-11-5-10-25-28(26)34-35(18-21-6-2-1-3-7-21)29(25)23-8-4-9-24(17-23)38-19-22-14-12-20(13-15-22)16-27(36)37/h1-15,17H,16,18-19H2,(H,36,37)
InChIKeyWDHNCGXMOBYBJG-UHFFFAOYSA-N
XLogP6.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid (CID 11526414) is 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid?
The InChIKey is WDHNCGXMOBYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O3/c31-30(32,33)26-11-5-10-25-28(26)34-35(18-21-6-2-1-3-7-21)29(25)23-8-4-9-24(17-23)38-19-22-14-12-20(13-15-22)16-27(36)37/h1-15,17H,16,18-19H2,(H,36,37).
What are the key properties of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid?
2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 516.52 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 11526414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).