4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid

C20H16FN3O5 — CID 154679781

IUPAC4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F
InChIInChI=1S/C20H16FN3O5/c1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26/h2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26)
InChIKeyCSOHBDIUYXOUMT-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.75
Rot. Bonds7

About 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid

4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid (PubChem CID 154679781) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
PubChem CID154679781
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC Name4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F
InChIInChI=1S/C20H16FN3O5/c1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26/h2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26)
InChIKeyCSOHBDIUYXOUMT-UHFFFAOYSA-N
XLogP3.75
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid (CID 154679781) is 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.
What is the InChIKey of 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is CSOHBDIUYXOUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5/c1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26/h2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 397.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 154679781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).