N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C22H17BrFN3O3 — CID 3395187

IUPACN-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccc(Br)cc1C=NNC(=O)c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O3/c23-17-6-11-20(30-14-21(28)26-19-9-7-18(24)8-10-19)16(12-17)13-25-27-22(29)15-4-2-1-3-5-15/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyHMKQSZDCMIDGKX-UHFFFAOYSA-N
MW470.30 g/mol
LogP4.37
Rot. Bonds7

About N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 3395187) has the molecular formula C22H17BrFN3O3 and a molecular weight of 470.30 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID3395187
Molecular FormulaC22H17BrFN3O3
Molecular Weight470.30 g/mol
Exact Mass469.04
IUPAC NameN-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccc(Br)cc1C=NNC(=O)c1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C22H17BrFN3O3/c23-17-6-11-20(30-14-21(28)26-19-9-7-18(24)8-10-19)16(12-17)13-25-27-22(29)15-4-2-1-3-5-15/h1-13H,14H2,(H,26,28)(H,27,29)
InChIKeyHMKQSZDCMIDGKX-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 N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 3395187) is N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1ccc(Br)cc1C=NNC(=O)c1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is HMKQSZDCMIDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O3/c23-17-6-11-20(30-14-21(28)26-19-9-7-18(24)8-10-19)16(12-17)13-25-27-22(29)15-4-2-1-3-5-15/h1-13H,14H2,(H,26,28)(H,27,29).
What are the key properties of N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
N-[[5-bromo-2-[2-(4-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 N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3395187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).