4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C22H17BrFN3O3 — CID 3293022

IUPAC4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccccc1C=NNC(=O)c1ccc(Br)cc1)Nc1ccccc1F
InChIInChI=1S/C22H17BrFN3O3/c23-17-11-9-15(10-12-17)22(29)27-25-13-16-5-1-4-8-20(16)30-14-21(28)26-19-7-3-2-6-18(19)24/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyUSXOUQNTPXDRLH-UHFFFAOYSA-N
MW470.30 g/mol
LogP4.37
Rot. Bonds7

About 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 3293022) has the molecular formula C22H17BrFN3O3 and a molecular weight of 470.30 g/mol. Its IUPAC name is 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID3293022
Molecular FormulaC22H17BrFN3O3
Molecular Weight470.30 g/mol
Exact Mass469.04
IUPAC Name4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccccc1C=NNC(=O)c1ccc(Br)cc1)Nc1ccccc1F
InChIInChI=1S/C22H17BrFN3O3/c23-17-11-9-15(10-12-17)22(29)27-25-13-16-5-1-4-8-20(16)30-14-21(28)26-19-7-3-2-6-18(19)24/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyUSXOUQNTPXDRLH-UHFFFAOYSA-N
XLogP4.37
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 3293022) is 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1ccccc1C=NNC(=O)c1ccc(Br)cc1)Nc1ccccc1F.
What is the InChIKey of 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is USXOUQNTPXDRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O3/c23-17-11-9-15(10-12-17)22(29)27-25-13-16-5-1-4-8-20(16)30-14-21(28)26-19-7-3-2-6-18(19)24/h1-13H,14H2,(H,26,28)(H,27,29).
What are the key properties of 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 470.30 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3293022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).