3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid

C28H19F3N2O3 — CID 11511476

IUPAC3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C28H19F3N2O3/c29-28(30,31)24-11-5-10-23-25(24)32-33(17-18-6-2-1-3-7-18)26(23)19-12-14-21(15-13-19)36-22-9-4-8-20(16-22)27(34)35/h1-16H,17H2,(H,34,35)
InChIKeyUOHOANOTUJSQQQ-UHFFFAOYSA-N
MW488.47 g/mol
LogP7.26
Rot. Bonds6

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

3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid (PubChem CID 11511476) has the molecular formula C28H19F3N2O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid
PubChem CID11511476
Molecular FormulaC28H19F3N2O3
Molecular Weight488.47 g/mol
Exact Mass488.13
IUPAC Name3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C28H19F3N2O3/c29-28(30,31)24-11-5-10-23-25(24)32-33(17-18-6-2-1-3-7-18)26(23)19-12-14-21(15-13-19)36-22-9-4-8-20(16-22)27(34)35/h1-16H,17H2,(H,34,35)
InChIKeyUOHOANOTUJSQQQ-UHFFFAOYSA-N
XLogP7.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid (CID 11511476) is 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid is O=C(O)c1cccc(Oc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid?
The InChIKey is UOHOANOTUJSQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O3/c29-28(30,31)24-11-5-10-23-25(24)32-33(17-18-6-2-1-3-7-18)26(23)19-12-14-21(15-13-19)36-22-9-4-8-20(16-22)27(34)35/h1-16H,17H2,(H,34,35).
What are the key properties of 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid?
3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid has a molecular weight of 488.47 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoic acid is sourced from PubChem (CID 11511476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).