[(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate

C15H17NO7 — CID 70143308

IUPAC[(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate
SMILESCCOC(=O)OC(OC(C)=O)c1nc2cc(OCC)ccc2o1
InChIInChI=1S/C15H17NO7/c1-4-19-10-6-7-12-11(8-10)16-13(22-12)14(21-9(3)17)23-15(18)20-5-2/h6-8,14H,4-5H2,1-3H3
InChIKeyXBUCDXPLHJTYMX-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.96
Rot. Bonds6

About [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate

[(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate (PubChem CID 70143308) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate.

Molecular Properties

Compound Name[(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate
PubChem CID70143308
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name[(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate
SMILESCCOC(=O)OC(OC(C)=O)c1nc2cc(OCC)ccc2o1
InChIInChI=1S/C15H17NO7/c1-4-19-10-6-7-12-11(8-10)16-13(22-12)14(21-9(3)17)23-15(18)20-5-2/h6-8,14H,4-5H2,1-3H3
InChIKeyXBUCDXPLHJTYMX-UHFFFAOYSA-N
XLogP2.96
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[acetyloxy-(5-hydroxy-1,3-benzoxazol-2-yl)methyl] butanoate
CID 70191318
5-ethoxy-2-[(5-ethoxy-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468058
ethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetate
CID 117412349
4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)oxy]butanoic acid
CID 117098155
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
1-(6-ethoxy-1-benzofuran-2-yl)ethanone
CID 146562669
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazole-5-carboxylic acid
CID 83970968
ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102591088
5-ethoxy-2-methyl-1-benzofuran
CID 18726834
1-(5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 60918146
(1S)-1-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 83859186
3-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]propan-1-amine
CID 117098165

Frequently Asked Questions

What is the IUPAC name of [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate?
The IUPAC name of [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate (CID 70143308) is [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate.
What is the SMILES notation for [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate?
The canonical SMILES for [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate is CCOC(=O)OC(OC(C)=O)c1nc2cc(OCC)ccc2o1.
What is the InChIKey of [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate?
The InChIKey is XBUCDXPLHJTYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-4-19-10-6-7-12-11(8-10)16-13(22-12)14(21-9(3)17)23-15(18)20-5-2/h6-8,14H,4-5H2,1-3H3.
What are the key properties of [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate?
[(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate has a molecular weight of 323.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethoxy-1,3-benzoxazol-2-yl)-ethoxycarbonyloxymethyl] acetate is sourced from PubChem (CID 70143308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).