5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H27NO6 — CID 168599785

IUPAC5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1CN(CCOc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)CC(C)O1
InChIInChI=1S/C21H27NO6/c1-14-12-22(13-15(2)26-14)9-10-25-17-7-5-16(6-8-17)11-18-19(23)27-21(3,4)28-20(18)24/h5-8,11,14-15H,9-10,12-13H2,1-4H3
InChIKeyGRPGNODYXSTNII-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.39
Rot. Bonds5

About 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599785) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599785
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1CN(CCOc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)CC(C)O1
InChIInChI=1S/C21H27NO6/c1-14-12-22(13-15(2)26-14)9-10-25-17-7-5-16(6-8-17)11-18-19(23)27-21(3,4)28-20(18)24/h5-8,11,14-15H,9-10,12-13H2,1-4H3
InChIKeyGRPGNODYXSTNII-UHFFFAOYSA-N
XLogP2.39
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238
2,6-dimethyl-4-[2-[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenoxy]ethyl]morpholine
CID 67804662
2-[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]acetic acid
CID 175940913
(2R,6S)-2,6-dimethyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 51970005
(2R,6S)-2,6-dimethyl-4-[2-(3-propoxyphenoxy)ethyl]morpholine
CID 7394222
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
(2S,6S)-2,6-dimethyl-4-[2-(3-phenoxyphenoxy)ethyl]morpholine
CID 887587
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
CID 168598322
2-[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]ethanamine;dihydrochloride
CID 71941842
7-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-2H-isoquinolin-1-one
CID 141149868
(2R,6R)-2,6-dimethyl-4-[2-(3-propan-2-yloxyphenoxy)ethyl]morpholine
CID 7379895
4-[2-(3-ethoxyphenoxy)ethyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934905

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599785) is 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1CN(CCOc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2)CC(C)O1.
What is the InChIKey of 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GRPGNODYXSTNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-14-12-22(13-15(2)26-14)9-10-25-17-7-5-16(6-8-17)11-18-19(23)27-21(3,4)28-20(18)24/h5-8,11,14-15H,9-10,12-13H2,1-4H3.
What are the key properties of 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 389.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).