1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate

C17H15NO4 — CID 110494296

IUPAC1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C17H15NO4/c1-11-4-3-5-12(2)17(11)20-9-16(19)22-13-6-7-15-14(8-13)18-10-21-15/h3-8,10H,9H2,1-2H3
InChIKeyBHRDKTWQIQDFRU-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.43
Rot. Bonds4

About 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate

1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate (PubChem CID 110494296) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate
PubChem CID110494296
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)Oc1ccc2ocnc2c1
InChIInChI=1S/C17H15NO4/c1-11-4-3-5-12(2)17(11)20-9-16(19)22-13-6-7-15-14(8-13)18-10-21-15/h3-8,10H,9H2,1-2H3
InChIKeyBHRDKTWQIQDFRU-UHFFFAOYSA-N
XLogP3.43
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate (CID 110494296) is 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)Oc1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is BHRDKTWQIQDFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-4-3-5-12(2)17(11)20-9-16(19)22-13-6-7-15-14(8-13)18-10-21-15/h3-8,10H,9H2,1-2H3.
What are the key properties of 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate?
1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 297.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 110494296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).