4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate

C23H20BrNO5 — CID 44663915

IUPAC4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate
SMILESCC[NH+](CC)Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc12
InChIInChI=1S/C23H20BrNO5/c1-3-25(4-2)12-18-19(26)7-6-15-16(11-21(27)30-22(15)18)17-10-13-9-14(24)5-8-20(13)29-23(17)28/h5-11,26H,3-4,12H2,1-2H3
InChIKeyADXKNYOMNFURJH-UHFFFAOYSA-N
MW470.32 g/mol
LogP2.83
Rot. Bonds5

About 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate

4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate (PubChem CID 44663915) has the molecular formula C23H20BrNO5 and a molecular weight of 470.32 g/mol. Its IUPAC name is 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate.

Molecular Properties

Compound Name4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate
PubChem CID44663915
Molecular FormulaC23H20BrNO5
Molecular Weight470.32 g/mol
Exact Mass469.05
IUPAC Name4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate
SMILESCC[NH+](CC)Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc12
InChIInChI=1S/C23H20BrNO5/c1-3-25(4-2)12-18-19(26)7-6-15-16(11-21(27)30-22(15)18)17-10-13-9-14(24)5-8-20(13)29-23(17)28/h5-11,26H,3-4,12H2,1-2H3
InChIKeyADXKNYOMNFURJH-UHFFFAOYSA-N
XLogP2.83
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
CID 44665786
4-(6-chloro-2-oxochromen-3-yl)-8-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-7-olate
CID 44666457
4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
CID 3452918
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 95399479
4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
CID 95399181
8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate
CID 3948168
6-bromo-3-ethylchromen-2-one
CID 53243812
[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate
CID 95397661
4-(6-fluoro-2-oxochromen-3-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 161102292
6-methyl-3-(6-methyl-2-oxochromen-4-yl)chromen-2-one
CID 139087005
6-bromo-3-propylchromen-2-one
CID 57275772
6-bromo-3-methylchromen-2-one
CID 14956088

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate?
The IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate (CID 44663915) is 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate.
What is the SMILES notation for 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate?
The canonical SMILES for 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate is CC[NH+](CC)Cc1c([O-])ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc12.
What is the InChIKey of 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate?
The InChIKey is ADXKNYOMNFURJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO5/c1-3-25(4-2)12-18-19(26)7-6-15-16(11-21(27)30-22(15)18)17-10-13-9-14(24)5-8-20(13)29-23(17)28/h5-11,26H,3-4,12H2,1-2H3.
What are the key properties of 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate?
4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate has a molecular weight of 470.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-oxochromen-3-yl)-8-[(diethylazaniumyl)methyl]-2-oxochromen-7-olate is sourced from PubChem (CID 44663915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).