4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid

C15H17NO6 — CID 82026275

IUPAC4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCC1Oc2ccc(C(=O)CCC(=O)O)cc2N(CCO)C1=O
InChIInChI=1S/C15H17NO6/c1-9-15(21)16(6-7-17)11-8-10(2-4-13(11)22-9)12(18)3-5-14(19)20/h2,4,8-9,17H,3,5-7H2,1H3,(H,19,20)
InChIKeyOGCYCCPMDUFHFD-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.84
Rot. Bonds6

About 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid

4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (PubChem CID 82026275) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
PubChem CID82026275
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCC1Oc2ccc(C(=O)CCC(=O)O)cc2N(CCO)C1=O
InChIInChI=1S/C15H17NO6/c1-9-15(21)16(6-7-17)11-8-10(2-4-13(11)22-9)12(18)3-5-14(19)20/h2,4,8-9,17H,3,5-7H2,1H3,(H,19,20)
InChIKeyOGCYCCPMDUFHFD-UHFFFAOYSA-N
XLogP0.84
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026270
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
CID 82479708
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912
6-(1-amino-2,2-dimethylpropyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028570

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (CID 82026275) is 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is CC1Oc2ccc(C(=O)CCC(=O)O)cc2N(CCO)C1=O.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The InChIKey is OGCYCCPMDUFHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-9-15(21)16(6-7-17)11-8-10(2-4-13(11)22-9)12(18)3-5-14(19)20/h2,4,8-9,17H,3,5-7H2,1H3,(H,19,20).
What are the key properties of 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid has a molecular weight of 307.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 82026275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).