2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid

C34H31F3N2O3 — CID 67021439

IUPAC2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3ccc(C(C)(C)C(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C34H31F3N2O3/c1-21-11-14-25(22(2)17-21)19-39-31(28-9-6-10-29(30(28)38-39)34(35,36)37)24-7-5-8-27(18-24)42-20-23-12-15-26(16-13-23)33(3,4)32(40)41/h5-18H,19-20H2,1-4H3,(H,40,41)
InChIKeyANWPSJXHYDJQFC-UHFFFAOYSA-N
MW572.63 g/mol
LogP8.33
Rot. Bonds8

About 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid

2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 67021439) has the molecular formula C34H31F3N2O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid
PubChem CID67021439
Molecular FormulaC34H31F3N2O3
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3ccc(C(C)(C)C(=O)O)cc3)c2)c(C)c1
InChIInChI=1S/C34H31F3N2O3/c1-21-11-14-25(22(2)17-21)19-39-31(28-9-6-10-29(30(28)38-39)34(35,36)37)24-7-5-8-27(18-24)42-20-23-12-15-26(16-13-23)33(3,4)32(40)41/h5-18H,19-20H2,1-4H3,(H,40,41)
InChIKeyANWPSJXHYDJQFC-UHFFFAOYSA-N
XLogP8.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 58.33
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-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid (CID 67021439) is 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid is Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3ccc(C(C)(C)C(=O)O)cc3)c2)c(C)c1.
What is the InChIKey of 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is ANWPSJXHYDJQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O3/c1-21-11-14-25(22(2)17-21)19-39-31(28-9-6-10-29(30(28)38-39)34(35,36)37)24-7-5-8-27(18-24)42-20-23-12-15-26(16-13-23)33(3,4)32(40)41/h5-18H,19-20H2,1-4H3,(H,40,41).
What are the key properties of 2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
2-[4-[[3-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 572.63 g/mol, XLogP of 8.33, 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-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67021439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).