4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C20H22FNO4 — CID 89444485

IUPAC4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCC(C)COc1ccc(F)cc1CN1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C20H22FNO4/c1-13(2)12-26-18-7-6-15(21)10-14(18)11-22-8-9-25-19-16(20(23)24)4-3-5-17(19)22/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyRZEHRIKUSXUQIF-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.96
Rot. Bonds6

About 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 89444485) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID89444485
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESCC(C)COc1ccc(F)cc1CN1CCOc2c(C(=O)O)cccc21
InChIInChI=1S/C20H22FNO4/c1-13(2)12-26-18-7-6-15(21)10-14(18)11-22-8-9-25-19-16(20(23)24)4-3-5-17(19)22/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24)
InChIKeyRZEHRIKUSXUQIF-UHFFFAOYSA-N
XLogP3.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 89444485) is 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is CC(C)COc1ccc(F)cc1CN1CCOc2c(C(=O)O)cccc21.
What is the InChIKey of 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is RZEHRIKUSXUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-13(2)12-26-18-7-6-15(21)10-14(18)11-22-8-9-25-19-16(20(23)24)4-3-5-17(19)22/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 89444485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).