3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one

C23H26NO6+ — CID 7523606

IUPAC3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
SMILESCCOc1ccccc1Oc1c(C)oc2c(C[NH+]3CCOCC3)c(O)ccc2c1=O
InChIInChI=1S/C23H25NO6/c1-3-28-19-6-4-5-7-20(19)30-22-15(2)29-23-16(21(22)26)8-9-18(25)17(23)14-24-10-12-27-13-11-24/h4-9,25H,3,10-14H2,1-2H3/p+1
InChIKeyCCHRQJBNUHAMMG-UHFFFAOYSA-O
MW412.46 g/mol
LogP2.41
Rot. Bonds6

About 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one

3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one (PubChem CID 7523606) has the molecular formula C23H26NO6+ and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
PubChem CID7523606
Molecular FormulaC23H26NO6+
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
SMILESCCOc1ccccc1Oc1c(C)oc2c(C[NH+]3CCOCC3)c(O)ccc2c1=O
InChIInChI=1S/C23H25NO6/c1-3-28-19-6-4-5-7-20(19)30-22-15(2)29-23-16(21(22)26)8-9-18(25)17(23)14-24-10-12-27-13-11-24/h4-9,25H,3,10-14H2,1-2H3/p+1
InChIKeyCCHRQJBNUHAMMG-UHFFFAOYSA-O
XLogP2.41
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
8-[(diethylazaniumyl)methyl]-3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1398925
3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 6242785
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
8-[(dimethylamino)methyl]-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5412998
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44663599
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
CID 7905505
1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 6927732

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The IUPAC name of 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one (CID 7523606) is 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one is CCOc1ccccc1Oc1c(C)oc2c(C[NH+]3CCOCC3)c(O)ccc2c1=O.
What is the InChIKey of 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The InChIKey is CCHRQJBNUHAMMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25NO6/c1-3-28-19-6-4-5-7-20(19)30-22-15(2)29-23-16(21(22)26)8-9-18(25)17(23)14-24-10-12-27-13-11-24/h4-9,25H,3,10-14H2,1-2H3/p+1.
What are the key properties of 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one has a molecular weight of 412.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 7523606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).