[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium

C20H21BrNO3+ — CID 6984386

IUPAC[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c(=O)c(-c3ccc(Br)cc3)coc12
InChIInChI=1S/C20H20BrNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3/p+1
InChIKeyXRIGGVSAUXEEKO-UHFFFAOYSA-O
MW403.30 g/mol
LogP3.35
Rot. Bonds5

About [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium

[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium (PubChem CID 6984386) has the molecular formula C20H21BrNO3+ and a molecular weight of 403.30 g/mol. Its IUPAC name is [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium.

Molecular Properties

Compound Name[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
PubChem CID6984386
Molecular FormulaC20H21BrNO3+
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC Name[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c(=O)c(-c3ccc(Br)cc3)coc12
InChIInChI=1S/C20H20BrNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3/p+1
InChIKeyXRIGGVSAUXEEKO-UHFFFAOYSA-O
XLogP3.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
CID 5345034
8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one;hydrochloride
CID 24746917
3-(4-chlorophenyl)-8-[(dipropylamino)methyl]-7-hydroxychromen-4-one
CID 5451599
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 5448691
8-[[butyl(ethyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 23849799
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(4-chlorophenyl)-4-oxochromen-7-olate
CID 44665001
8-(diethylaminomethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-4-one;hydrochloride
CID 163331027
3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 5451612
8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
CID 126476262

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium?
The IUPAC name of [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium (CID 6984386) is [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium.
What is the SMILES notation for [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium?
The canonical SMILES for [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium is CC[NH+](CC)Cc1c(O)ccc2c(=O)c(-c3ccc(Br)cc3)coc12.
What is the InChIKey of [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium?
The InChIKey is XRIGGVSAUXEEKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20BrNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3/p+1.
What are the key properties of [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium?
[3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium has a molecular weight of 403.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-7-hydroxy-4-oxochromen-8-yl]methyl-diethylazanium is sourced from PubChem (CID 6984386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).