3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid

C22H10Cl2F4N2O3 — CID 88920230

IUPAC3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(Cl)c1
InChIInChI=1S/C22H10Cl2F4N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-15(25)18(16)19(29-30)11-8-7-10(21(32)33)9-14(11)24/h1-9H,(H,32,33)
InChIKeyAWJVHWJCYHYRTJ-UHFFFAOYSA-N
MW497.23 g/mol
LogP6.55
Rot. Bonds3

About 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid

3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid (PubChem CID 88920230) has the molecular formula C22H10Cl2F4N2O3 and a molecular weight of 497.23 g/mol. Its IUPAC name is 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
PubChem CID88920230
Molecular FormulaC22H10Cl2F4N2O3
Molecular Weight497.23 g/mol
Exact Mass496.00
IUPAC Name3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(Cl)c1
InChIInChI=1S/C22H10Cl2F4N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-15(25)18(16)19(29-30)11-8-7-10(21(32)33)9-14(11)24/h1-9H,(H,32,33)
InChIKeyAWJVHWJCYHYRTJ-UHFFFAOYSA-N
XLogP6.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid (CID 88920230) is 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The InChIKey is AWJVHWJCYHYRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2F4N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-15(25)18(16)19(29-30)11-8-7-10(21(32)33)9-14(11)24/h1-9H,(H,32,33).
What are the key properties of 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid has a molecular weight of 497.23 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid is sourced from PubChem (CID 88920230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).