ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C14H16ClNO4 — CID 138634205

IUPACethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2cc(C)c(Cl)c(C)c21
InChIInChI=1S/C14H16ClNO4/c1-4-19-12(18)6-16-11(17)7-20-10-5-8(2)13(15)9(3)14(10)16/h5H,4,6-7H2,1-3H3
InChIKeyHXUBTTKHYOKZLP-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.25
Rot. Bonds3

About ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 138634205) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID138634205
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Nameethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2cc(C)c(Cl)c(C)c21
InChIInChI=1S/C14H16ClNO4/c1-4-19-12(18)6-16-11(17)7-20-10-5-8(2)13(15)9(3)14(10)16/h5H,4,6-7H2,1-3H3
InChIKeyHXUBTTKHYOKZLP-UHFFFAOYSA-N
XLogP2.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 138634205) is ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1C(=O)COc2cc(C)c(Cl)c(C)c21.
What is the InChIKey of ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is HXUBTTKHYOKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-4-19-12(18)6-16-11(17)7-20-10-5-8(2)13(15)9(3)14(10)16/h5H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 297.74 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 138634205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).