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

C20H17N3O5 — CID 154679588

IUPAC4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
SMILESCOCCOc1ccc2c(-c3cc(-c4ccc(C(=O)O)cc4)no3)n[nH]c2c1
InChIInChI=1S/C20H17N3O5/c1-26-8-9-27-14-6-7-15-17(10-14)21-22-19(15)18-11-16(23-28-18)12-2-4-13(5-3-12)20(24)25/h2-7,10-11H,8-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyGDOUZWDLIQYQMK-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.61
Rot. Bonds7

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

4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid (PubChem CID 154679588) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
PubChem CID154679588
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
SMILESCOCCOc1ccc2c(-c3cc(-c4ccc(C(=O)O)cc4)no3)n[nH]c2c1
InChIInChI=1S/C20H17N3O5/c1-26-8-9-27-14-6-7-15-17(10-14)21-22-19(15)18-11-16(23-28-18)12-2-4-13(5-3-12)20(24)25/h2-7,10-11H,8-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyGDOUZWDLIQYQMK-UHFFFAOYSA-N
XLogP3.61
TPSA110.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.61
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-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid (CID 154679588) is 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid is COCCOc1ccc2c(-c3cc(-c4ccc(C(=O)O)cc4)no3)n[nH]c2c1.
What is the InChIKey of 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is GDOUZWDLIQYQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-26-8-9-27-14-6-7-15-17(10-14)21-22-19(15)18-11-16(23-28-18)12-2-4-13(5-3-12)20(24)25/h2-7,10-11H,8-9H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?
4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 379.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 154679588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).