4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid

C16H19NO4 — CID 5271212

IUPAC4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid
SMILESCc1cc(CCCCCOc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C16H19NO4/c1-12-11-15(21-17-12)5-3-2-4-10-20-14-8-6-13(7-9-14)16(18)19/h6-9,11H,2-5,10H2,1H3,(H,18,19)
InChIKeyCAMRJCWAUKGPMH-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.47
Rot. Bonds8

About 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid

4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid (PubChem CID 5271212) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid
PubChem CID5271212
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid
SMILESCc1cc(CCCCCOc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C16H19NO4/c1-12-11-15(21-17-12)5-3-2-4-10-20-14-8-6-13(7-9-14)16(18)19/h6-9,11H,2-5,10H2,1H3,(H,18,19)
InChIKeyCAMRJCWAUKGPMH-UHFFFAOYSA-N
XLogP3.47
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
The IUPAC name of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid (CID 5271212) is 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid.
What is the SMILES notation for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
The canonical SMILES for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid is Cc1cc(CCCCCOc2ccc(C(=O)O)cc2)on1.
What is the InChIKey of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
The InChIKey is CAMRJCWAUKGPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-11-15(21-17-12)5-3-2-4-10-20-14-8-6-13(7-9-14)16(18)19/h6-9,11H,2-5,10H2,1H3,(H,18,19).
What are the key properties of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid?
4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid is sourced from PubChem (CID 5271212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).