2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid

C17H15NO4 — CID 83970969

IUPAC2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(CCCOc3ccccc3)nc2c1
InChIInChI=1S/C17H15NO4/c19-17(20)12-8-9-15-14(11-12)18-16(22-15)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20)
InChIKeyFAIBEBVXTKXMAB-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.54
Rot. Bonds6

About 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid

2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 83970969) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID83970969
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(CCCOc3ccccc3)nc2c1
InChIInChI=1S/C17H15NO4/c19-17(20)12-8-9-15-14(11-12)18-16(22-15)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20)
InChIKeyFAIBEBVXTKXMAB-UHFFFAOYSA-N
XLogP3.54
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.54
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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Related Compounds

2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
CID 70187931
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
[2-(2-phenoxyethyl)-1,3-benzoxazol-5-yl]methanamine
CID 82357676
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-(methylsulfanylmethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358364
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-butoxybenzamide
CID 17163160
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
2-[5-methyl-2-(3-phenoxypropyl)-1,3-oxazol-4-yl]acetic acid
CID 82219979
1,3-benzoxazol-2-yl-[3-(3-carboxyphenoxy)propyl]azanide
CID 143267996

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid (CID 83970969) is 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(CCCOc3ccccc3)nc2c1.
What is the InChIKey of 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is FAIBEBVXTKXMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-17(20)12-8-9-15-14(11-12)18-16(22-15)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,20).
What are the key properties of 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid?
2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxypropyl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 83970969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).