5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

C16H14FNO5 — CID 94743679

IUPAC5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
SMILESCC1(C)Oc2ccc(F)cc2N(Cc2ccc(C(=O)O)o2)C1=O
InChIInChI=1S/C16H14FNO5/c1-16(2)15(21)18(8-10-4-6-13(22-10)14(19)20)11-7-9(17)3-5-12(11)23-16/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyZQGYZIGEZJLHPG-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.82
Rot. Bonds3

About 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid

5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (PubChem CID 94743679) has the molecular formula C16H14FNO5 and a molecular weight of 319.29 g/mol. Its IUPAC name is 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
PubChem CID94743679
Molecular FormulaC16H14FNO5
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
SMILESCC1(C)Oc2ccc(F)cc2N(Cc2ccc(C(=O)O)o2)C1=O
InChIInChI=1S/C16H14FNO5/c1-16(2)15(21)18(8-10-4-6-13(22-10)14(19)20)11-7-9(17)3-5-12(11)23-16/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyZQGYZIGEZJLHPG-UHFFFAOYSA-N
XLogP2.82
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid (CID 94743679) is 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is CC1(C)Oc2ccc(F)cc2N(Cc2ccc(C(=O)O)o2)C1=O.
What is the InChIKey of 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
The InChIKey is ZQGYZIGEZJLHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO5/c1-16(2)15(21)18(8-10-4-6-13(22-10)14(19)20)11-7-9(17)3-5-12(11)23-16/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid?
5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid has a molecular weight of 319.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 94743679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).