methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate

C16H21NO6 — CID 82155868

IUPACmethyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOc1cc(CO)cc2c1OC(CC)C(=O)N2CC(=O)OC
InChIInChI=1S/C16H21NO6/c1-4-12-16(20)17(8-14(19)21-3)11-6-10(9-18)7-13(22-5-2)15(11)23-12/h6-7,12,18H,4-5,8-9H2,1-3H3
InChIKeyWXYYWKSOVXJJJI-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.25
Rot. Bonds6

About methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate

methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 82155868) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID82155868
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namemethyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOc1cc(CO)cc2c1OC(CC)C(=O)N2CC(=O)OC
InChIInChI=1S/C16H21NO6/c1-4-12-16(20)17(8-14(19)21-3)11-6-10(9-18)7-13(22-5-2)15(11)23-12/h6-7,12,18H,4-5,8-9H2,1-3H3
InChIKeyWXYYWKSOVXJJJI-UHFFFAOYSA-N
XLogP1.25
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 82155868) is methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate is CCOc1cc(CO)cc2c1OC(CC)C(=O)N2CC(=O)OC.
What is the InChIKey of methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is WXYYWKSOVXJJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-12-16(20)17(8-14(19)21-3)11-6-10(9-18)7-13(22-5-2)15(11)23-12/h6-7,12,18H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate?
methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 323.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 82155868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).