6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one

C22H15BrN2O3 — CID 155807139

IUPAC6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one
SMILESO=c1cc(COc2ccc(/N=C/c3ccccn3)cc2)c2cc(Br)ccc2o1
InChIInChI=1S/C22H15BrN2O3/c23-16-4-9-21-20(12-16)15(11-22(26)28-21)14-27-19-7-5-17(6-8-19)25-13-18-3-1-2-10-24-18/h1-13H,14H2/b25-13+
InChIKeyHULBMGXUMZEQBU-DHRITJCHSA-N
MW435.28 g/mol
LogP5.28
Rot. Bonds5

About 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one

6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one (PubChem CID 155807139) has the molecular formula C22H15BrN2O3 and a molecular weight of 435.28 g/mol. Its IUPAC name is 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one
PubChem CID155807139
Molecular FormulaC22H15BrN2O3
Molecular Weight435.28 g/mol
Exact Mass434.03
IUPAC Name6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one
SMILESO=c1cc(COc2ccc(/N=C/c3ccccn3)cc2)c2cc(Br)ccc2o1
InChIInChI=1S/C22H15BrN2O3/c23-16-4-9-21-20(12-16)15(11-22(26)28-21)14-27-19-7-5-17(6-8-19)25-13-18-3-1-2-10-24-18/h1-13H,14H2/b25-13+
InChIKeyHULBMGXUMZEQBU-DHRITJCHSA-N
XLogP5.28
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one?
The IUPAC name of 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one (CID 155807139) is 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one.
What is the SMILES notation for 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one?
The canonical SMILES for 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one is O=c1cc(COc2ccc(/N=C/c3ccccn3)cc2)c2cc(Br)ccc2o1.
What is the InChIKey of 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one?
The InChIKey is HULBMGXUMZEQBU-DHRITJCHSA-N. The full InChI is InChI=1S/C22H15BrN2O3/c23-16-4-9-21-20(12-16)15(11-22(26)28-21)14-27-19-7-5-17(6-8-19)25-13-18-3-1-2-10-24-18/h1-13H,14H2/b25-13+.
What are the key properties of 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one?
6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one has a molecular weight of 435.28 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[4-(pyridin-2-ylmethylideneamino)phenoxy]methyl]chromen-2-one is sourced from PubChem (CID 155807139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).