(4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C21H15F2NO2 — CID 6107892

IUPAC(4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1F)CCC2
InChIInChI=1S/C21H15F2NO2/c22-16-8-4-9-17(23)15(16)11-12-5-3-7-14-19(21(25)26)13-6-1-2-10-18(13)24-20(12)14/h1-2,4,6,8-11H,3,5,7H2,(H,25,26)/b12-11+
InChIKeyPABPUWGNOHOHEL-VAWYXSNFSA-N
MW351.35 g/mol
LogP5.09
Rot. Bonds2

About (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

(4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 6107892) has the molecular formula C21H15F2NO2 and a molecular weight of 351.35 g/mol. Its IUPAC name is (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID6107892
Molecular FormulaC21H15F2NO2
Molecular Weight351.35 g/mol
Exact Mass351.11
IUPAC Name(4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1F)CCC2
InChIInChI=1S/C21H15F2NO2/c22-16-8-4-9-17(23)15(16)11-12-5-3-7-14-19(21(25)26)13-6-1-2-10-18(13)24-20(12)14/h1-2,4,6,8-11H,3,5,7H2,(H,25,26)/b12-11+
InChIKeyPABPUWGNOHOHEL-VAWYXSNFSA-N
XLogP5.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 6107892) is (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is O=C(O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1F)CCC2.
What is the InChIKey of (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is PABPUWGNOHOHEL-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H15F2NO2/c22-16-8-4-9-17(23)15(16)11-12-5-3-7-14-19(21(25)26)13-6-1-2-10-18(13)24-20(12)14/h1-2,4,6,8-11H,3,5,7H2,(H,25,26)/b12-11+.
What are the key properties of (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-difluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 6107892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).