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

C30H23F3N2O3 — CID 11562617

IUPAC4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H23F3N2O3/c31-30(32,33)26-11-5-10-25-27(26)34-35(17-20-6-2-1-3-7-20)28(25)24-9-4-8-22(16-24)19-38-18-21-12-14-23(15-13-21)29(36)37/h1-16H,17-19H2,(H,36,37)
InChIKeyOKOAFIGSJCXWEX-UHFFFAOYSA-N
MW516.52 g/mol
LogP7.19
Rot. Bonds8

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

4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid (PubChem CID 11562617) has the molecular formula C30H23F3N2O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid
PubChem CID11562617
Molecular FormulaC30H23F3N2O3
Molecular Weight516.52 g/mol
Exact Mass516.17
IUPAC Name4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1
InChIInChI=1S/C30H23F3N2O3/c31-30(32,33)26-11-5-10-25-27(26)34-35(17-20-6-2-1-3-7-20)28(25)24-9-4-8-22(16-24)19-38-18-21-12-14-23(15-13-21)29(36)37/h1-16H,17-19H2,(H,36,37)
InChIKeyOKOAFIGSJCXWEX-UHFFFAOYSA-N
XLogP7.19
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 ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid (CID 11562617) is 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid is O=C(O)c1ccc(COCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid?
The InChIKey is OKOAFIGSJCXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O3/c31-30(32,33)26-11-5-10-25-27(26)34-35(17-20-6-2-1-3-7-20)28(25)24-9-4-8-22(16-24)19-38-18-21-12-14-23(15-13-21)29(36)37/h1-16H,17-19H2,(H,36,37).
What are the key properties of 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid?
4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid has a molecular weight of 516.52 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methoxymethyl]benzoic acid is sourced from PubChem (CID 11562617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).