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

C16H21NO6 — CID 82155876

IUPAC3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCCOc1cc(CO)cc2c1OC(CC)C(=O)N2CCC(=O)O
InChIInChI=1S/C16H21NO6/c1-3-12-16(21)17(6-5-14(19)20)11-7-10(9-18)8-13(22-4-2)15(11)23-12/h7-8,12,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyVIWRDONEIALENA-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.56
Rot. Bonds7

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

3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 82155876) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID82155876
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCCOc1cc(CO)cc2c1OC(CC)C(=O)N2CCC(=O)O
InChIInChI=1S/C16H21NO6/c1-3-12-16(21)17(6-5-14(19)20)11-7-10(9-18)8-13(22-4-2)15(11)23-12/h7-8,12,18H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyVIWRDONEIALENA-UHFFFAOYSA-N
XLogP1.56
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82155868
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
CID 82155714
2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82156042
4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
4-ethyl-6-(hydroxymethyl)-2-methyl-8-phenylmethoxy-1,4-benzoxazin-3-one
CID 82156068
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82155960
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155937
methyl 3-(2-ethyl-3-oxo-8-propan-2-yl-1,4-benzoxazin-4-yl)propanoate
CID 69263286
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635

Frequently Asked Questions

What is the IUPAC name of 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 82155876) is 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CCOc1cc(CO)cc2c1OC(CC)C(=O)N2CCC(=O)O.
What is the InChIKey of 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is VIWRDONEIALENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-3-12-16(21)17(6-5-14(19)20)11-7-10(9-18)8-13(22-4-2)15(11)23-12/h7-8,12,18H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 82155876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).