[2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate

C18H11NO5 — CID 6494116

IUPAC[2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3cc4ccccc4o3)oc(=O)c2c1
InChIInChI=1S/C18H11NO5/c1-10(20)22-12-6-7-14-13(9-12)18(21)24-17(19-14)16-8-11-4-2-3-5-15(11)23-16/h2-9H,1H3
InChIKeyCGRXXENDRLIPNL-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.53
Rot. Bonds2

About [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate

[2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 6494116) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID6494116
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name[2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3cc4ccccc4o3)oc(=O)c2c1
InChIInChI=1S/C18H11NO5/c1-10(20)22-12-6-7-14-13(9-12)18(21)24-17(19-14)16-8-11-4-2-3-5-15(11)23-16/h2-9H,1H3
InChIKeyCGRXXENDRLIPNL-UHFFFAOYSA-N
XLogP3.53
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 6494116) is [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(-c3cc4ccccc4o3)oc(=O)c2c1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is CGRXXENDRLIPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c1-10(20)22-12-6-7-14-13(9-12)18(21)24-17(19-14)16-8-11-4-2-3-5-15(11)23-16/h2-9H,1H3.
What are the key properties of [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 321.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 6494116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).