methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate

C16H12F2N2O3 — CID 90040824

IUPACmethyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(-c2n[nH]c3cccc(F)c23)cc1OC
InChIInChI=1S/C16H12F2N2O3/c1-22-13-7-8(11(18)6-9(13)16(21)23-2)15-14-10(17)4-3-5-12(14)19-20-15/h3-7H,1-2H3,(H,19,20)
InChIKeyJJVOXDBRXRKHBE-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.30
Rot. Bonds3

About methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate

methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate (PubChem CID 90040824) has the molecular formula C16H12F2N2O3 and a molecular weight of 318.28 g/mol. Its IUPAC name is methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate
PubChem CID90040824
Molecular FormulaC16H12F2N2O3
Molecular Weight318.28 g/mol
Exact Mass318.08
IUPAC Namemethyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(-c2n[nH]c3cccc(F)c23)cc1OC
InChIInChI=1S/C16H12F2N2O3/c1-22-13-7-8(11(18)6-9(13)16(21)23-2)15-14-10(17)4-3-5-12(14)19-20-15/h3-7H,1-2H3,(H,19,20)
InChIKeyJJVOXDBRXRKHBE-UHFFFAOYSA-N
XLogP3.30
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-1H-indazole-3-carbonyl chloride
CID 76846252
5-fluoro-2-methoxy-4-phenylbenzoic acid
CID 170991634
methyl 2-(2,3-difluorophenyl)-4,5-difluorobenzoate
CID 134635154
methyl 3-(3-fluorophenyl)-1H-indazole-5-carboxylate
CID 22260721
methyl 5-(3-amino-1H-pyrazol-5-yl)-4-hydroxy-2-methoxybenzoate
CID 137004785
3-(2,3,4-trimethoxyphenyl)-1H-indazol-4-amine
CID 39219698
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
1-(5-fluoro-2-methoxy-4-phenylphenyl)ethanone
CID 176614232
methyl 5-methoxy-1H-indazole-6-carboxylate
CID 76846397
methyl 4-fluoro-2-methyl-1H-indole-3-carboxylate
CID 121220626
methyl 6-methoxy-1H-indazole-5-carboxylate
CID 131750256
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate?
The IUPAC name of methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate (CID 90040824) is methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate.
What is the SMILES notation for methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate?
The canonical SMILES for methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate is COC(=O)c1cc(F)c(-c2n[nH]c3cccc(F)c23)cc1OC.
What is the InChIKey of methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate?
The InChIKey is JJVOXDBRXRKHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3/c1-22-13-7-8(11(18)6-9(13)16(21)23-2)15-14-10(17)4-3-5-12(14)19-20-15/h3-7H,1-2H3,(H,19,20).
What are the key properties of methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate?
methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate has a molecular weight of 318.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-(4-fluoro-1H-indazol-3-yl)-2-methoxybenzoate is sourced from PubChem (CID 90040824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).