[9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate

C18H17NO7 — CID 509071

IUPAC[9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c2ccccc2c(OC(=O)COC)c2oc(C)nc12
InChIInChI=1S/C18H17NO7/c1-10-19-15-16(25-13(20)8-22-2)11-6-4-5-7-12(11)17(18(15)24-10)26-14(21)9-23-3/h4-7H,8-9H2,1-3H3
InChIKeyFMADOWREFSXXLF-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.39
Rot. Bonds6

About [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate

[9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate (PubChem CID 509071) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate
PubChem CID509071
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name[9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c2ccccc2c(OC(=O)COC)c2oc(C)nc12
InChIInChI=1S/C18H17NO7/c1-10-19-15-16(25-13(20)8-22-2)11-6-4-5-7-12(11)17(18(15)24-10)26-14(21)9-23-3/h4-7H,8-9H2,1-3H3
InChIKeyFMADOWREFSXXLF-UHFFFAOYSA-N
XLogP2.39
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate?
The IUPAC name of [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate (CID 509071) is [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate.
What is the SMILES notation for [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate?
The canonical SMILES for [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate is COCC(=O)Oc1c2ccccc2c(OC(=O)COC)c2oc(C)nc12.
What is the InChIKey of [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate?
The InChIKey is FMADOWREFSXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-10-19-15-16(25-13(20)8-22-2)11-6-4-5-7-12(11)17(18(15)24-10)26-14(21)9-23-3/h4-7H,8-9H2,1-3H3.
What are the key properties of [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate?
[9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate has a molecular weight of 359.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methoxyacetyl)oxy-2-methylbenzo[f][1,3]benzoxazol-4-yl] 2-methoxyacetate is sourced from PubChem (CID 509071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).