4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

C13H14FNO4 — CID 53212276

IUPAC4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCC1Oc2ccc(F)cc2N(CCCC(=O)O)C1=O
InChIInChI=1S/C13H14FNO4/c1-8-13(18)15(6-2-3-12(16)17)10-7-9(14)4-5-11(10)19-8/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyAQWOTTSQTNKLFV-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.80
Rot. Bonds4

About 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 53212276) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID53212276
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCC1Oc2ccc(F)cc2N(CCCC(=O)O)C1=O
InChIInChI=1S/C13H14FNO4/c1-8-13(18)15(6-2-3-12(16)17)10-7-9(14)4-5-11(10)19-8/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyAQWOTTSQTNKLFV-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (CID 53212276) is 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is CC1Oc2ccc(F)cc2N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is AQWOTTSQTNKLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-8-13(18)15(6-2-3-12(16)17)10-7-9(14)4-5-11(10)19-8/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 53212276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).