4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

C15H17NO5 — CID 82533666

IUPAC4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCC(=O)N1CC(C)Oc2ccc(C(=O)CCC(=O)O)cc21
InChIInChI=1S/C15H17NO5/c1-9-8-16(10(2)17)12-7-11(3-5-14(12)21-9)13(18)4-6-15(19)20/h3,5,7,9H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyHFIHNUYAKAVIIQ-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.87
Rot. Bonds4

About 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (PubChem CID 82533666) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
PubChem CID82533666
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCC(=O)N1CC(C)Oc2ccc(C(=O)CCC(=O)O)cc21
InChIInChI=1S/C15H17NO5/c1-9-8-16(10(2)17)12-7-11(3-5-14(12)21-9)13(18)4-6-15(19)20/h3,5,7,9H,4,6,8H2,1-2H3,(H,19,20)
InChIKeyHFIHNUYAKAVIIQ-UHFFFAOYSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid with MolForge

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Related Compounds

1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
CID 82340565
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340754
4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026270
3-[(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]-3-(2-methylphenyl)propanoic acid
CID 24794000
5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid
CID 82533667
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
ethyl 2-(6-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025463

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (CID 82533666) is 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is CC(=O)N1CC(C)Oc2ccc(C(=O)CCC(=O)O)cc21.
What is the InChIKey of 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The InChIKey is HFIHNUYAKAVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9-8-16(10(2)17)12-7-11(3-5-14(12)21-9)13(18)4-6-15(19)20/h3,5,7,9H,4,6,8H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid has a molecular weight of 291.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82533666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).