[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate

C19H17NO6 — CID 667160

IUPAC[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate
SMILESCOc1cccc(C2OC(=O)c3ccccc3N2C(C)=O)c1OC(C)=O
InChIInChI=1S/C19H17NO6/c1-11(21)20-15-9-5-4-7-13(15)19(23)26-18(20)14-8-6-10-16(24-3)17(14)25-12(2)22/h4-10,18H,1-3H3
InChIKeyDJAUIKANDHEFEV-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.84
Rot. Bonds3

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

[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate (PubChem CID 667160) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate
PubChem CID667160
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate
SMILESCOc1cccc(C2OC(=O)c3ccccc3N2C(C)=O)c1OC(C)=O
InChIInChI=1S/C19H17NO6/c1-11(21)20-15-9-5-4-7-13(15)19(23)26-18(20)14-8-6-10-16(24-3)17(14)25-12(2)22/h4-10,18H,1-3H3
InChIKeyDJAUIKANDHEFEV-UHFFFAOYSA-N
XLogP2.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.84
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-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate?
The IUPAC name of [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate (CID 667160) is [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate?
The canonical SMILES for [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate is COc1cccc(C2OC(=O)c3ccccc3N2C(C)=O)c1OC(C)=O.
What is the InChIKey of [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate?
The InChIKey is DJAUIKANDHEFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-11(21)20-15-9-5-4-7-13(15)19(23)26-18(20)14-8-6-10-16(24-3)17(14)25-12(2)22/h4-10,18H,1-3H3.
What are the key properties of [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate?
[2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate has a molecular weight of 355.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-acetyl-4-oxo-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl] acetate is sourced from PubChem (CID 667160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).