7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one

C26H32NO6+ — CID 4134883

IUPAC7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
SMILESCc1cc(C)cc(Oc2coc3cc(OCC(O)C[NH+]4CC(C)OC(C)C4)ccc3c2=O)c1
InChIInChI=1S/C26H31NO6/c1-16-7-17(2)9-22(8-16)33-25-15-31-24-10-21(5-6-23(24)26(25)29)30-14-20(28)13-27-11-18(3)32-19(4)12-27/h5-10,15,18-20,28H,11-14H2,1-4H3/p+1
InChIKeyHWWPDKXFKAZFQL-UHFFFAOYSA-O
MW454.54 g/mol
LogP2.63
Rot. Bonds7

About 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one

7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one (PubChem CID 4134883) has the molecular formula C26H32NO6+ and a molecular weight of 454.54 g/mol. Its IUPAC name is 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one.

Molecular Properties

Compound Name7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
PubChem CID4134883
Molecular FormulaC26H32NO6+
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
SMILESCc1cc(C)cc(Oc2coc3cc(OCC(O)C[NH+]4CC(C)OC(C)C4)ccc3c2=O)c1
InChIInChI=1S/C26H31NO6/c1-16-7-17(2)9-22(8-16)33-25-15-31-24-10-21(5-6-23(24)26(25)29)30-14-20(28)13-27-11-18(3)32-19(4)12-27/h5-10,15,18-20,28H,11-14H2,1-4H3/p+1
InChIKeyHWWPDKXFKAZFQL-UHFFFAOYSA-O
XLogP2.63
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one with MolForge

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Related Compounds

3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 6562394
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
CID 18590703
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6937831
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 99807467
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 4107191
7-[(2S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 7223064
3-(3,5-dimethylphenoxy)-7-ethoxychromen-4-one
CID 709023
1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7099223
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 7428257
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
7-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-(3-methylphenoxy)chromen-4-one;hydrochloride
CID 16875696

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one?
The IUPAC name of 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one (CID 4134883) is 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one.
What is the SMILES notation for 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one?
The canonical SMILES for 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one is Cc1cc(C)cc(Oc2coc3cc(OCC(O)C[NH+]4CC(C)OC(C)C4)ccc3c2=O)c1.
What is the InChIKey of 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one?
The InChIKey is HWWPDKXFKAZFQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31NO6/c1-16-7-17(2)9-22(8-16)33-25-15-31-24-10-21(5-6-23(24)26(25)29)30-14-20(28)13-27-11-18(3)32-19(4)12-27/h5-10,15,18-20,28H,11-14H2,1-4H3/p+1.
What are the key properties of 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one?
7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one has a molecular weight of 454.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one is sourced from PubChem (CID 4134883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).