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

C22H10Cl2F4N2O3 — CID 88920270

IUPAC2-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)cc1Cl
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)10-7-8-11(21(32)33)14(24)9-10/h1-9H,(H,32,33)
InChIKeyJOYBYDMIKBONLP-UHFFFAOYSA-N
MW497.23 g/mol
LogP6.55
Rot. Bonds3

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

2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid (PubChem CID 88920270) has the molecular formula C22H10Cl2F4N2O3 and a molecular weight of 497.23 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
PubChem CID88920270
Molecular FormulaC22H10Cl2F4N2O3
Molecular Weight497.23 g/mol
Exact Mass496.00
IUPAC Name2-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)cc1Cl
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)10-7-8-11(21(32)33)14(24)9-10/h1-9H,(H,32,33)
InChIKeyJOYBYDMIKBONLP-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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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[1-(2,6-Dichlorobenzoyl)indazol-3-yl]benzoic acid
CID 60162553
4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-4-fluoro-1H-indazol-3-yl)-2-hydroxybenzoic acid
CID 68278907
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-methoxybenzoic acid
CID 68278937
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 68279071
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 73293431
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
4-[(Z)-2-[6-chloro-1-[(4-fluorophenyl)methyl]indazol-3-yl]-1-cyanoethenyl]benzoic acid
CID 117972738
US10221142, Example 21NN
CID 122492570

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid (CID 88920270) is 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The canonical SMILES for 2-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)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
The InChIKey is JOYBYDMIKBONLP-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)10-7-8-11(21(32)33)14(24)9-10/h1-9H,(H,32,33).
What are the key properties of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid?
2-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 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid is sourced from PubChem (CID 88920270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).