4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid

C29H19Br2F3N2O3 — CID 67021443

IUPAC4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid
SMILESO=C(O)c1cc(Br)c(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C29H19Br2F3N2O3/c30-24-13-19(28(37)38)14-25(31)22(24)16-39-20-11-9-18(10-12-20)27-21-7-4-8-23(29(32,33)34)26(21)35-36(27)15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,37,38)
InChIKeyBXDNJKYNNDIYNC-UHFFFAOYSA-N
MW660.28 g/mol
LogP8.57
Rot. Bonds7

About 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid

4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid (PubChem CID 67021443) has the molecular formula C29H19Br2F3N2O3 and a molecular weight of 660.28 g/mol. Its IUPAC name is 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid
PubChem CID67021443
Molecular FormulaC29H19Br2F3N2O3
Molecular Weight660.28 g/mol
Exact Mass657.97
IUPAC Name4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid
SMILESO=C(O)c1cc(Br)c(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C29H19Br2F3N2O3/c30-24-13-19(28(37)38)14-25(31)22(24)16-39-20-11-9-18(10-12-20)27-21-7-4-8-23(29(32,33)34)26(21)35-36(27)15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,37,38)
InChIKeyBXDNJKYNNDIYNC-UHFFFAOYSA-N
XLogP8.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.28
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid?
The IUPAC name of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid (CID 67021443) is 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid.
What is the SMILES notation for 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid?
The canonical SMILES for 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid is O=C(O)c1cc(Br)c(COc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)c(Br)c1.
What is the InChIKey of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid?
The InChIKey is BXDNJKYNNDIYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Br2F3N2O3/c30-24-13-19(28(37)38)14-25(31)22(24)16-39-20-11-9-18(10-12-20)27-21-7-4-8-23(29(32,33)34)26(21)35-36(27)15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,37,38).
What are the key properties of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid?
4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid has a molecular weight of 660.28 g/mol, XLogP of 8.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dibromobenzoic acid is sourced from PubChem (CID 67021443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).