4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

C22H15ClF2N2O3 — CID 73295710

IUPAC4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1cccc(Cl)c1Cn1nc(-c2cc(O)c(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C22H15ClF2N2O3/c1-11-4-2-5-15(23)14(11)10-27-18-7-3-6-16(24)20(18)21(26-27)12-9-19(28)13(22(29)30)8-17(12)25/h2-9,28H,10H2,1H3,(H,29,30)
InChIKeyWMAJGLCGUMZZHV-UHFFFAOYSA-N
MW428.82 g/mol
LogP5.40
Rot. Bonds4

About 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 73295710) has the molecular formula C22H15ClF2N2O3 and a molecular weight of 428.82 g/mol. Its IUPAC name is 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID73295710
Molecular FormulaC22H15ClF2N2O3
Molecular Weight428.82 g/mol
Exact Mass428.07
IUPAC Name4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1cccc(Cl)c1Cn1nc(-c2cc(O)c(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C22H15ClF2N2O3/c1-11-4-2-5-15(23)14(11)10-27-18-7-3-6-16(24)20(18)21(26-27)12-9-19(28)13(22(29)30)8-17(12)25/h2-9,28H,10H2,1H3,(H,29,30)
InChIKeyWMAJGLCGUMZZHV-UHFFFAOYSA-N
XLogP5.40
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.82
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 73295710) is 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1cccc(Cl)c1Cn1nc(-c2cc(O)c(C(=O)O)cc2F)c2c(F)cccc21.
What is the InChIKey of 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is WMAJGLCGUMZZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O3/c1-11-4-2-5-15(23)14(11)10-27-18-7-3-6-16(24)20(18)21(26-27)12-9-19(28)13(22(29)30)8-17(12)25/h2-9,28H,10H2,1H3,(H,29,30).
What are the key properties of 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 428.82 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-6-methylphenyl)methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 73295710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).