methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate

C17H19NO8 — CID 168538101

IUPACmethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H19NO8/c1-17(2)25-15(20)11(16(21)26-17)8-18-10-5-6-12(13(7-10)22-3)24-9-14(19)23-4/h5-8,18H,9H2,1-4H3
InChIKeyORDMUBMUOQTNII-UHFFFAOYSA-N
MW365.34 g/mol
LogP1.38
Rot. Bonds6

About methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate

methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate (PubChem CID 168538101) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
PubChem CID168538101
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Namemethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C17H19NO8/c1-17(2)25-15(20)11(16(21)26-17)8-18-10-5-6-12(13(7-10)22-3)24-9-14(19)23-4/h5-8,18H,9H2,1-4H3
InChIKeyORDMUBMUOQTNII-UHFFFAOYSA-N
XLogP1.38
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168537121
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
ethyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxybenzoate
CID 58880262
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487
5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541026
5-[[3-fluoro-4-(2-methylpropoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539310
5-[[4-(difluoromethoxy)-3-ethoxyanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539027
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
CID 168598322
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
methyl 2-(4-ethenyl-2-methoxyphenoxy)acetate
CID 167145651
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
CID 168511855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate (CID 168538101) is methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate is COC(=O)COc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate?
The InChIKey is ORDMUBMUOQTNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO8/c1-17(2)25-15(20)11(16(21)26-17)8-18-10-5-6-12(13(7-10)22-3)24-9-14(19)23-4/h5-8,18H,9H2,1-4H3.
What are the key properties of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate?
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate has a molecular weight of 365.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 168538101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).