3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid

C22H16F2N2O3 — CID 73295035

IUPAC3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid
SMILESCOc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C22H16F2N2O3/c1-29-19-8-3-2-5-14(19)12-26-18-7-4-6-16(23)20(18)21(25-26)15-10-9-13(22(27)28)11-17(15)24/h2-11H,12H2,1H3,(H,27,28)
InChIKeyPJOFRBVIMBTWIK-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.74
Rot. Bonds5

About 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid

3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid (PubChem CID 73295035) has the molecular formula C22H16F2N2O3 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid
PubChem CID73295035
Molecular FormulaC22H16F2N2O3
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid
SMILESCOc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21
InChIInChI=1S/C22H16F2N2O3/c1-29-19-8-3-2-5-14(19)12-26-18-7-4-6-16(23)20(18)21(25-26)15-10-9-13(22(27)28)11-17(15)24/h2-11H,12H2,1H3,(H,27,28)
InChIKeyPJOFRBVIMBTWIK-UHFFFAOYSA-N
XLogP4.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid (CID 73295035) is 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid is COc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2F)c2c(F)cccc21.
What is the InChIKey of 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid?
The InChIKey is PJOFRBVIMBTWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3/c1-29-19-8-3-2-5-14(19)12-26-18-7-4-6-16(23)20(18)21(25-26)15-10-9-13(22(27)28)11-17(15)24/h2-11H,12H2,1H3,(H,27,28).
What are the key properties of 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid?
3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-fluoro-1-[(2-methoxyphenyl)methyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 73295035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).