4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid

C14H17NO4 — CID 117098155

IUPAC4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
SMILESCC(C)c1nc2cc(OCCCC(=O)O)ccc2o1
InChIInChI=1S/C14H17NO4/c1-9(2)14-15-11-8-10(5-6-12(11)19-14)18-7-3-4-13(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRCOLQUQLBSONCP-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.19
Rot. Bonds6

About 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid

4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid (PubChem CID 117098155) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid.

Molecular Properties

Compound Name4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
PubChem CID117098155
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
SMILESCC(C)c1nc2cc(OCCCC(=O)O)ccc2o1
InChIInChI=1S/C14H17NO4/c1-9(2)14-15-11-8-10(5-6-12(11)19-14)18-7-3-4-13(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyRCOLQUQLBSONCP-UHFFFAOYSA-N
XLogP3.19
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.19
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-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393
2,2-dimethyl-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117407398
methyl 4-[(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)amino]butanoate
CID 26317738
3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 64895304
ethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetate
CID 117412349
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
CID 117098396
5-(piperidin-3-ylmethoxy)-2-propan-2-yl-1,3-benzoxazole
CID 117098151
[(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate
CID 70143308
4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
CID 84816240
3-(3-carboxypropoxy)acridine-9-carboxylic acid
CID 15288359
2-propan-2-yl-1,3-benzoxazole-5-thiol
CID 138604621

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid?
The IUPAC name of 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid (CID 117098155) is 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid.
What is the SMILES notation for 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid?
The canonical SMILES for 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid is CC(C)c1nc2cc(OCCCC(=O)O)ccc2o1.
What is the InChIKey of 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid?
The InChIKey is RCOLQUQLBSONCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(2)14-15-11-8-10(5-6-12(11)19-14)18-7-3-4-13(16)17/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid?
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid is sourced from PubChem (CID 117098155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).