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

C26H31ClNO6+ — CID 6562394

IUPAC3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one
SMILESCc1cc(Oc2coc3cc(OC[C@H](O)C[NH+]4C[C@@H](C)O[C@@H](C)C4)ccc3c2=O)cc(C)c1Cl
InChIInChI=1S/C26H30ClNO6/c1-15-7-21(8-16(2)25(15)27)34-24-14-32-23-9-20(5-6-22(23)26(24)30)31-13-19(29)12-28-10-17(3)33-18(4)11-28/h5-9,14,17-19,29H,10-13H2,1-4H3/p+1/t17-,18+,19-/m1/s1
InChIKeyCFBJYVZHHHPJHK-CEXWTWQISA-O
MW488.99 g/mol
LogP3.29
Rot. Bonds7

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

3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one (PubChem CID 6562394) has the molecular formula C26H31ClNO6+ and a molecular weight of 488.99 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one
PubChem CID6562394
Molecular FormulaC26H31ClNO6+
Molecular Weight488.99 g/mol
Exact Mass488.18
IUPAC Name3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one
SMILESCc1cc(Oc2coc3cc(OC[C@H](O)C[NH+]4C[C@@H](C)O[C@@H](C)C4)ccc3c2=O)cc(C)c1Cl
InChIInChI=1S/C26H30ClNO6/c1-15-7-21(8-16(2)25(15)27)34-24-14-32-23-9-20(5-6-22(23)26(24)30)31-13-19(29)12-28-10-17(3)33-18(4)11-28/h5-9,14,17-19,29H,10-13H2,1-4H3/p+1/t17-,18+,19-/m1/s1
InChIKeyCFBJYVZHHHPJHK-CEXWTWQISA-O
XLogP3.29
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[3-(2,6-dimethylmorpholin-4-ium-4-yl)-2-hydroxypropoxy]-3-(3,5-dimethylphenoxy)chromen-4-one
CID 4134883
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2S)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-hydroxypropoxy]chromen-4-one
CID 99807467
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
CID 6562393
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]chromen-4-one
CID 6348176
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
(2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 7428257
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
1-[4-[(2S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7099223
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
CID 18590703
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 4137273
[3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082791

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one?
The IUPAC name of 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) is 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one?
The canonical SMILES for 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one is Cc1cc(Oc2coc3cc(OC[C@H](O)C[NH+]4C[C@@H](C)O[C@@H](C)C4)ccc3c2=O)cc(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one?
The InChIKey is CFBJYVZHHHPJHK-CEXWTWQISA-O. The full InChI is InChI=1S/C26H30ClNO6/c1-15-7-21(8-16(2)25(15)27)34-24-14-32-23-9-20(5-6-22(23)26(24)30)31-13-19(29)12-28-10-17(3)33-18(4)11-28/h5-9,14,17-19,29H,10-13H2,1-4H3/p+1/t17-,18+,19-/m1/s1.
What are the key properties of 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one?
3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one has a molecular weight of 488.99 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylphenoxy)-7-[(2R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-2-hydroxypropoxy]chromen-4-one is sourced from PubChem (CID 6562394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).