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

C29H21F3N2O3 — CID 11613045

IUPAC3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C29H21F3N2O3/c30-29(31,32)25-11-5-10-24-26(25)33-34(17-19-6-2-1-3-7-19)27(24)21-12-14-23(15-13-21)37-18-20-8-4-9-22(16-20)28(35)36/h1-16H,17-18H2,(H,35,36)
InChIKeyAQSQJPRQBALJQP-UHFFFAOYSA-N
MW502.49 g/mol
LogP7.05
Rot. Bonds7

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

3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid (PubChem CID 11613045) has the molecular formula C29H21F3N2O3 and a molecular weight of 502.49 g/mol. Its IUPAC name is 3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid
PubChem CID11613045
Molecular FormulaC29H21F3N2O3
Molecular Weight502.49 g/mol
Exact Mass502.15
IUPAC Name3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1
InChIInChI=1S/C29H21F3N2O3/c30-29(31,32)25-11-5-10-24-26(25)33-34(17-19-6-2-1-3-7-19)27(24)21-12-14-23(15-13-21)37-18-20-8-4-9-22(16-20)28(35)36/h1-16H,17-18H2,(H,35,36)
InChIKeyAQSQJPRQBALJQP-UHFFFAOYSA-N
XLogP7.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 57.05
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]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid (CID 11613045) is 3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c1.
What is the InChIKey of 3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid?
The InChIKey is AQSQJPRQBALJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O3/c30-29(31,32)25-11-5-10-24-26(25)33-34(17-19-6-2-1-3-7-19)27(24)21-12-14-23(15-13-21)37-18-20-8-4-9-22(16-20)28(35)36/h1-16H,17-18H2,(H,35,36).
What are the key properties of 3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid?
3-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]benzoic acid has a molecular weight of 502.49 g/mol, XLogP of 7.05, 7 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]methyl]benzoic acid is sourced from PubChem (CID 11613045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).