[2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate

C15H16ClNO6 — CID 3040337

IUPAC[2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
SMILESCC(=O)OCC(CN1C(=O)COc2ccc(Cl)cc21)OC(C)=O
InChIInChI=1S/C15H16ClNO6/c1-9(18)21-7-12(23-10(2)19)6-17-13-5-11(16)3-4-14(13)22-8-15(17)20/h3-5,12H,6-8H2,1-2H3
InChIKeyJTDDXNYPLZYMHB-UHFFFAOYSA-N
MW341.75 g/mol
LogP1.56
Rot. Bonds5

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

[2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate (PubChem CID 3040337) has the molecular formula C15H16ClNO6 and a molecular weight of 341.75 g/mol. Its IUPAC name is [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
PubChem CID3040337
Molecular FormulaC15H16ClNO6
Molecular Weight341.75 g/mol
Exact Mass341.07
IUPAC Name[2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
SMILESCC(=O)OCC(CN1C(=O)COc2ccc(Cl)cc21)OC(C)=O
InChIInChI=1S/C15H16ClNO6/c1-9(18)21-7-12(23-10(2)19)6-17-13-5-11(16)3-4-14(13)22-8-15(17)20/h3-5,12H,6-8H2,1-2H3
InChIKeyJTDDXNYPLZYMHB-UHFFFAOYSA-N
XLogP1.56
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate (CID 3040337) is [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate is CC(=O)OCC(CN1C(=O)COc2ccc(Cl)cc21)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The InChIKey is JTDDXNYPLZYMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO6/c1-9(18)21-7-12(23-10(2)19)6-17-13-5-11(16)3-4-14(13)22-8-15(17)20/h3-5,12H,6-8H2,1-2H3.
What are the key properties of [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
[2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate has a molecular weight of 341.75 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate is sourced from PubChem (CID 3040337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).