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

C17H20ClNO6 — CID 3040336

IUPAC[2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
SMILESCCC1Oc2ccc(Cl)cc2N(CC(COC(C)=O)OC(C)=O)C1=O
InChIInChI=1S/C17H20ClNO6/c1-4-15-17(22)19(14-7-12(18)5-6-16(14)25-15)8-13(24-11(3)21)9-23-10(2)20/h5-7,13,15H,4,8-9H2,1-3H3
InChIKeyCUNNHZBFIUJUCH-UHFFFAOYSA-N
MW369.80 g/mol
LogP2.34
Rot. Bonds6

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

[2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate (PubChem CID 3040336) has the molecular formula C17H20ClNO6 and a molecular weight of 369.80 g/mol. Its IUPAC name is [2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
PubChem CID3040336
Molecular FormulaC17H20ClNO6
Molecular Weight369.80 g/mol
Exact Mass369.10
IUPAC Name[2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate
SMILESCCC1Oc2ccc(Cl)cc2N(CC(COC(C)=O)OC(C)=O)C1=O
InChIInChI=1S/C17H20ClNO6/c1-4-15-17(22)19(14-7-12(18)5-6-16(14)25-15)8-13(24-11(3)21)9-23-10(2)20/h5-7,13,15H,4,8-9H2,1-3H3
InChIKeyCUNNHZBFIUJUCH-UHFFFAOYSA-N
XLogP2.34
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 52.34
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-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The IUPAC name of [2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate (CID 3040336) is [2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate is CCC1Oc2ccc(Cl)cc2N(CC(COC(C)=O)OC(C)=O)C1=O.
What is the InChIKey of [2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
The InChIKey is CUNNHZBFIUJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO6/c1-4-15-17(22)19(14-7-12(18)5-6-16(14)25-15)8-13(24-11(3)21)9-23-10(2)20/h5-7,13,15H,4,8-9H2,1-3H3.
What are the key properties of [2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate?
[2-acetyloxy-3-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate has a molecular weight of 369.80 g/mol, XLogP of 2.34, 6 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-ethyl-3-oxo-1,4-benzoxazin-4-yl)propyl] acetate is sourced from PubChem (CID 3040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).