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

C31H25F3N2O3 — CID 67021557

IUPAC4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1COc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C31H25F3N2O3/c1-19-14-23(30(37)38)15-20(2)26(19)18-39-24-11-6-10-22(16-24)29-25-12-7-13-27(31(32,33)34)28(25)35-36(29)17-21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3,(H,37,38)
InChIKeyKAXIDPWPABCOBZ-UHFFFAOYSA-N
MW530.55 g/mol
LogP7.66
Rot. Bonds7

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

4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid (PubChem CID 67021557) has the molecular formula C31H25F3N2O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid
PubChem CID67021557
Molecular FormulaC31H25F3N2O3
Molecular Weight530.55 g/mol
Exact Mass530.18
IUPAC Name4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1COc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1
InChIInChI=1S/C31H25F3N2O3/c1-19-14-23(30(37)38)15-20(2)26(19)18-39-24-11-6-10-22(16-24)29-25-12-7-13-27(31(32,33)34)28(25)35-36(29)17-21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3,(H,37,38)
InChIKeyKAXIDPWPABCOBZ-UHFFFAOYSA-N
XLogP7.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 57.66
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]phenoxy]methyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid (CID 67021557) is 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1COc1cccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2)c1.
What is the InChIKey of 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid?
The InChIKey is KAXIDPWPABCOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O3/c1-19-14-23(30(37)38)15-20(2)26(19)18-39-24-11-6-10-22(16-24)29-25-12-7-13-27(31(32,33)34)28(25)35-36(29)17-21-8-4-3-5-9-21/h3-16H,17-18H2,1-2H3,(H,37,38).
What are the key properties of 4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid?
4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]-3,5-dimethylbenzoic acid has a molecular weight of 530.55 g/mol, XLogP of 7.66, 7 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]phenoxy]methyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 67021557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).