1,3-benzoxazol-5-yl 2-cyclohexylacetate

C15H17NO3 — CID 110494352

IUPAC1,3-benzoxazol-5-yl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)Oc1ccc2ocnc2c1
InChIInChI=1S/C15H17NO3/c17-15(8-11-4-2-1-3-5-11)19-12-6-7-14-13(9-12)16-10-18-14/h6-7,9-11H,1-5,8H2
InChIKeyQANGSAXPJZFQMZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.70
Rot. Bonds3

About 1,3-benzoxazol-5-yl 2-cyclohexylacetate

1,3-benzoxazol-5-yl 2-cyclohexylacetate (PubChem CID 110494352) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 2-cyclohexylacetate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 2-cyclohexylacetate
PubChem CID110494352
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name1,3-benzoxazol-5-yl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)Oc1ccc2ocnc2c1
InChIInChI=1S/C15H17NO3/c17-15(8-11-4-2-1-3-5-11)19-12-6-7-14-13(9-12)16-10-18-14/h6-7,9-11H,1-5,8H2
InChIKeyQANGSAXPJZFQMZ-UHFFFAOYSA-N
XLogP3.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclohexylacetate?
The IUPAC name of 1,3-benzoxazol-5-yl 2-cyclohexylacetate (CID 110494352) is 1,3-benzoxazol-5-yl 2-cyclohexylacetate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 2-cyclohexylacetate?
The canonical SMILES for 1,3-benzoxazol-5-yl 2-cyclohexylacetate is O=C(CC1CCCCC1)Oc1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazol-5-yl 2-cyclohexylacetate?
The InChIKey is QANGSAXPJZFQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-15(8-11-4-2-1-3-5-11)19-12-6-7-14-13(9-12)16-10-18-14/h6-7,9-11H,1-5,8H2.
What are the key properties of 1,3-benzoxazol-5-yl 2-cyclohexylacetate?
1,3-benzoxazol-5-yl 2-cyclohexylacetate has a molecular weight of 259.30 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl 2-cyclohexylacetate is sourced from PubChem (CID 110494352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).