3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate

C22H23BrN2O5 — CID 44666603

IUPAC3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate
SMILESO=c1c(Oc2ccccc2Br)coc2c(C[NH+]3CCN(CCO)CC3)c([O-])ccc12
InChIInChI=1S/C22H23BrN2O5/c23-17-3-1-2-4-19(17)30-20-14-29-22-15(21(20)28)5-6-18(27)16(22)13-25-9-7-24(8-10-25)11-12-26/h1-6,14,26-27H,7-13H2
InChIKeyVITYHRVVKKGWNT-UHFFFAOYSA-N
MW475.34 g/mol
LogP1.11
Rot. Bonds6

About 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate

3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate (PubChem CID 44666603) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate
PubChem CID44666603
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate
SMILESO=c1c(Oc2ccccc2Br)coc2c(C[NH+]3CCN(CCO)CC3)c([O-])ccc12
InChIInChI=1S/C22H23BrN2O5/c23-17-3-1-2-4-19(17)30-20-14-29-22-15(21(20)28)5-6-18(27)16(22)13-25-9-7-24(8-10-25)11-12-26/h1-6,14,26-27H,7-13H2
InChIKeyVITYHRVVKKGWNT-UHFFFAOYSA-N
XLogP1.11
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44663599
3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1399335
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 1383524
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
CID 44664085
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666199
azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 2787711
3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 44666475
8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate
CID 4872393
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
CID 51043045
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate?
The IUPAC name of 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate (CID 44666603) is 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate.
What is the SMILES notation for 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate?
The canonical SMILES for 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate is O=c1c(Oc2ccccc2Br)coc2c(C[NH+]3CCN(CCO)CC3)c([O-])ccc12.
What is the InChIKey of 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate?
The InChIKey is VITYHRVVKKGWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c23-17-3-1-2-4-19(17)30-20-14-29-22-15(21(20)28)5-6-18(27)16(22)13-25-9-7-24(8-10-25)11-12-26/h1-6,14,26-27H,7-13H2.
What are the key properties of 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate?
3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate has a molecular weight of 475.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate is sourced from PubChem (CID 44666603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).