3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid

C21H11Cl2FN2O3 — CID 140694937

IUPAC3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3cc(F)ccc23)c1
InChIInChI=1S/C21H11Cl2FN2O3/c22-15-5-2-6-16(23)18(15)20(27)26-17-10-13(24)7-8-14(17)19(25-26)11-3-1-4-12(9-11)21(28)29/h1-10H,(H,28,29)
InChIKeyFSFKTWFBUQFQLX-UHFFFAOYSA-N
MW429.23 g/mol
LogP5.54
Rot. Bonds3

About 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid

3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid (PubChem CID 140694937) has the molecular formula C21H11Cl2FN2O3 and a molecular weight of 429.23 g/mol. Its IUPAC name is 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid
PubChem CID140694937
Molecular FormulaC21H11Cl2FN2O3
Molecular Weight429.23 g/mol
Exact Mass428.01
IUPAC Name3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3cc(F)ccc23)c1
InChIInChI=1S/C21H11Cl2FN2O3/c22-15-5-2-6-16(23)18(15)20(27)26-17-10-13(24)7-8-14(17)19(25-26)11-3-1-4-12(9-11)21(28)29/h1-10H,(H,28,29)
InChIKeyFSFKTWFBUQFQLX-UHFFFAOYSA-N
XLogP5.54
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-pyrimidin-2-ylindazol-3-yl]benzoic acid
CID 73295762
[2-chloro-6-(trifluoromethyl)phenyl]-[3-(3-fluorophenyl)pyrazolo[4,3-b]pyridin-1-yl]methanone
CID 141356032
[2-chloro-6-(trifluoromethyl)phenyl]-[3-[3-(hydroxymethyl)phenyl]indazol-1-yl]methanone
CID 141356028
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methylimidazol-4-yl)indazol-3-yl]benzoic acid
CID 90039191
sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoic acid;hydride
CID 173468737
4-[6-(carboxymethylamino)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
CID 118288251
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 88920218
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
4-[1-(2,6-dichlorobenzoyl)-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466142
4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296833
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate
CID 118285941

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid?
The IUPAC name of 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid (CID 140694937) is 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3cc(F)ccc23)c1.
What is the InChIKey of 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid?
The InChIKey is FSFKTWFBUQFQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN2O3/c22-15-5-2-6-16(23)18(15)20(27)26-17-10-13(24)7-8-14(17)19(25-26)11-3-1-4-12(9-11)21(28)29/h1-10H,(H,28,29).
What are the key properties of 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid?
3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid has a molecular weight of 429.23 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichlorobenzoyl)-6-fluoroindazol-3-yl]benzoic acid is sourced from PubChem (CID 140694937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).