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

C16H18ClNO6 — CID 3040335

IUPAC[2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
SMILESCC(=O)OCC(CN1C(=O)C(C)Oc2ccc(Cl)cc21)OC(C)=O
InChIInChI=1S/C16H18ClNO6/c1-9-16(21)18(14-6-12(17)4-5-15(14)23-9)7-13(24-11(3)20)8-22-10(2)19/h4-6,9,13H,7-8H2,1-3H3
InChIKeyCJAXQZGHZVIAQW-UHFFFAOYSA-N
MW355.77 g/mol
LogP1.95
Rot. Bonds5

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

[2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate (PubChem CID 3040335) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is [2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
PubChem CID3040335
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Name[2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
SMILESCC(=O)OCC(CN1C(=O)C(C)Oc2ccc(Cl)cc21)OC(C)=O
InChIInChI=1S/C16H18ClNO6/c1-9-16(21)18(14-6-12(17)4-5-15(14)23-9)7-13(24-11(3)20)8-22-10(2)19/h4-6,9,13H,7-8H2,1-3H3
InChIKeyCJAXQZGHZVIAQW-UHFFFAOYSA-N
XLogP1.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 51.95
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-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate (CID 3040335) is [2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate is CC(=O)OCC(CN1C(=O)C(C)Oc2ccc(Cl)cc21)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The InChIKey is CJAXQZGHZVIAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO6/c1-9-16(21)18(14-6-12(17)4-5-15(14)23-9)7-13(24-11(3)20)8-22-10(2)19/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of [2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
[2-acetyloxy-3-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate has a molecular weight of 355.77 g/mol, XLogP of 1.95, 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-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate is sourced from PubChem (CID 3040335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).