4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid

C21H13Cl2FN2O2 — CID 134822700

IUPAC4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3Cl)c3cccc(F)c23)cc1
InChIInChI=1S/C21H13Cl2FN2O2/c22-15-3-1-4-16(23)14(15)11-26-18-6-2-5-17(24)19(18)20(25-26)12-7-9-13(10-8-12)21(27)28/h1-10H,11H2,(H,27,28)
InChIKeyBXLBTNWDBHLHAM-UHFFFAOYSA-N
MW415.25 g/mol
LogP5.90
Rot. Bonds4

About 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid

4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid (PubChem CID 134822700) has the molecular formula C21H13Cl2FN2O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid
PubChem CID134822700
Molecular FormulaC21H13Cl2FN2O2
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3Cl)c3cccc(F)c23)cc1
InChIInChI=1S/C21H13Cl2FN2O2/c22-15-3-1-4-16(23)14(15)11-26-18-6-2-5-17(24)19(18)20(25-26)12-7-9-13(10-8-12)21(27)28/h1-10H,11H2,(H,27,28)
InChIKeyBXLBTNWDBHLHAM-UHFFFAOYSA-N
XLogP5.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid (CID 134822700) is 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3Cl)c3cccc(F)c23)cc1.
What is the InChIKey of 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid?
The InChIKey is BXLBTNWDBHLHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O2/c22-15-3-1-4-16(23)14(15)11-26-18-6-2-5-17(24)19(18)20(25-26)12-7-9-13(10-8-12)21(27)28/h1-10H,11H2,(H,27,28).
What are the key properties of 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid?
4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid has a molecular weight of 415.25 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,6-dichlorophenyl)methyl]-4-fluoroindazol-3-yl]benzoic acid is sourced from PubChem (CID 134822700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).