2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid

C21H19N3O4 — CID 118636155

IUPAC2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
SMILESNc1ccccc1OCCCCC#Cc1cc(-c2nc(C(=O)O)co2)ccn1
InChIInChI=1S/C21H19N3O4/c22-17-8-4-5-9-19(17)27-12-6-2-1-3-7-16-13-15(10-11-23-16)20-24-18(14-28-20)21(25)26/h4-5,8-11,13-14H,1-2,6,12,22H2,(H,25,26)
InChIKeyWNJSGCBVXYILMU-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.62
Rot. Bonds7

About 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid

2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 118636155) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
PubChem CID118636155
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid
SMILESNc1ccccc1OCCCCC#Cc1cc(-c2nc(C(=O)O)co2)ccn1
InChIInChI=1S/C21H19N3O4/c22-17-8-4-5-9-19(17)27-12-6-2-1-3-7-16-13-15(10-11-23-16)20-24-18(14-28-20)21(25)26/h4-5,8-11,13-14H,1-2,6,12,22H2,(H,25,26)
InChIKeyWNJSGCBVXYILMU-UHFFFAOYSA-N
XLogP3.62
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid (CID 118636155) is 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid is Nc1ccccc1OCCCCC#Cc1cc(-c2nc(C(=O)O)co2)ccn1.
What is the InChIKey of 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is WNJSGCBVXYILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c22-17-8-4-5-9-19(17)27-12-6-2-1-3-7-16-13-15(10-11-23-16)20-24-18(14-28-20)21(25)26/h4-5,8-11,13-14H,1-2,6,12,22H2,(H,25,26).
What are the key properties of 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid?
2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2-aminophenoxy)hex-1-ynyl]-4-pyridinyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 118636155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).