3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one

C22H24NO5+ — CID 6242785

IUPAC3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(C[NH+]4CCOCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C22H23NO5/c1-14-9-15(2)11-16(10-14)28-20-13-27-22-17(21(20)25)3-4-19(24)18(22)12-23-5-7-26-8-6-23/h3-4,9-11,13,24H,5-8,12H2,1-2H3/p+1
InChIKeyQIPFWXQPWWTYGG-UHFFFAOYSA-O
MW382.44 g/mol
LogP2.32
Rot. Bonds4

About 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one

3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one (PubChem CID 6242785) has the molecular formula C22H24NO5+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
PubChem CID6242785
Molecular FormulaC22H24NO5+
Molecular Weight382.44 g/mol
Exact Mass382.16
IUPAC Name3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(C[NH+]4CCOCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C22H23NO5/c1-14-9-15(2)11-16(10-14)28-20-13-27-22-17(21(20)25)3-4-19(24)18(22)12-23-5-7-26-8-6-23/h3-4,9-11,13,24H,5-8,12H2,1-2H3/p+1
InChIKeyQIPFWXQPWWTYGG-UHFFFAOYSA-O
XLogP2.32
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxychromen-4-one
CID 6277023
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
7-hydroxy-3-(3-methoxyphenoxy)-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 7663287
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382
7-hydroxy-3-(3-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7662008
3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 7523606
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 7530357
8-[(dimethylamino)methyl]-7-hydroxy-3-phenoxychromen-4-one;hydrochloride
CID 52995007
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
3-(4-fluorophenoxy)-7-hydroxy-8-methylchromen-4-one
CID 5413043
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The IUPAC name of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one (CID 6242785) is 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one is Cc1cc(C)cc(Oc2coc3c(C[NH+]4CCOCC4)c(O)ccc3c2=O)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
The InChIKey is QIPFWXQPWWTYGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO5/c1-14-9-15(2)11-16(10-14)28-20-13-27-22-17(21(20)25)3-4-19(24)18(22)12-23-5-7-26-8-6-23/h3-4,9-11,13,24H,5-8,12H2,1-2H3/p+1.
What are the key properties of 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one?
3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one has a molecular weight of 382.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 6242785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).