methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate

C14H15NO5 — CID 91990815

IUPACmethyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2oc(C)c(C(C)=NO)c2c1
InChIInChI=1S/C14H15NO5/c1-8(15-17)14-9(2)20-12-5-4-10(6-11(12)14)19-7-13(16)18-3/h4-6,17H,7H2,1-3H3
InChIKeyHUDGLIFSQBMGGA-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate

methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate (PubChem CID 91990815) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate
PubChem CID91990815
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2oc(C)c(C(C)=NO)c2c1
InChIInChI=1S/C14H15NO5/c1-8(15-17)14-9(2)20-12-5-4-10(6-11(12)14)19-7-13(16)18-3/h4-6,17H,7H2,1-3H3
InChIKeyHUDGLIFSQBMGGA-UHFFFAOYSA-N
XLogP2.49
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 854534
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
propan-2-yl 2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-benzofuran-3-carboxylate
CID 853108
propan-2-yl 5-(2-hydrazinyl-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 830055
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
CID 178077306
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
propan-2-yl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 741795
methyl 5-(4-ethoxy-4-oxobut-2-enoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2892053
ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate
CID 3124075
ethyl 2-methyl-5-(2-methylpropoxy)-1-benzofuran-3-carboxylate
CID 170347431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate (CID 91990815) is methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate is COC(=O)COc1ccc2oc(C)c(C(C)=NO)c2c1.
What is the InChIKey of methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate?
The InChIKey is HUDGLIFSQBMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8(15-17)14-9(2)20-12-5-4-10(6-11(12)14)19-7-13(16)18-3/h4-6,17H,7H2,1-3H3.
What are the key properties of methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate?
methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate has a molecular weight of 277.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate is sourced from PubChem (CID 91990815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).