4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

C23H19F2NO4 — CID 89444194

IUPAC4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1ccccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H19F2NO4/c24-17-9-8-16(19(25)12-17)14-30-21-7-2-1-4-15(21)13-26-10-11-29-22-18(23(27)28)5-3-6-20(22)26/h1-9,12H,10-11,13-14H2,(H,27,28)
InChIKeySVIQXFGTZYQXDW-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.64
Rot. Bonds6

About 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid

4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 89444194) has the molecular formula C23H19F2NO4 and a molecular weight of 411.40 g/mol. Its IUPAC name is 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID89444194
Molecular FormulaC23H19F2NO4
Molecular Weight411.40 g/mol
Exact Mass411.13
IUPAC Name4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1ccccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H19F2NO4/c24-17-9-8-16(19(25)12-17)14-30-21-7-2-1-4-15(21)13-26-10-11-29-22-18(23(27)28)5-3-6-20(22)26/h1-9,12H,10-11,13-14H2,(H,27,28)
InChIKeySVIQXFGTZYQXDW-UHFFFAOYSA-N
XLogP4.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 89444194) is 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCCN2Cc1ccccc1OCc1ccc(F)cc1F.
What is the InChIKey of 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is SVIQXFGTZYQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO4/c24-17-9-8-16(19(25)12-17)14-30-21-7-2-1-4-15(21)13-26-10-11-29-22-18(23(27)28)5-3-6-20(22)26/h1-9,12H,10-11,13-14H2,(H,27,28).
What are the key properties of 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 411.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 89444194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).