2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

C16H21NO5 — CID 94777321

IUPAC2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCCC1(CC)Oc2cc(O)ccc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C16H21NO5/c1-5-16(6-2)13(19)17(15(3,4)14(20)21)11-8-7-10(18)9-12(11)22-16/h7-9,18H,5-6H2,1-4H3,(H,20,21)
InChIKeyDMHKRUWQYMUOHP-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.54
Rot. Bonds4

About 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (PubChem CID 94777321) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
PubChem CID94777321
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCCC1(CC)Oc2cc(O)ccc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C16H21NO5/c1-5-16(6-2)13(19)17(15(3,4)14(20)21)11-8-7-10(18)9-12(11)22-16/h7-9,18H,5-6H2,1-4H3,(H,20,21)
InChIKeyDMHKRUWQYMUOHP-UHFFFAOYSA-N
XLogP2.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (CID 94777321) is 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is CCC1(CC)Oc2cc(O)ccc2N(C(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The InChIKey is DMHKRUWQYMUOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-16(6-2)13(19)17(15(3,4)14(20)21)11-8-7-10(18)9-12(11)22-16/h7-9,18H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 94777321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).