diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate

C18H21NO7 — CID 55466367

IUPACdiethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1oc2ccc(OC)cc2c1C)C(=O)OCC
InChIInChI=1S/C18H21NO7/c1-5-24-17(21)14(18(22)25-6-2)19-16(20)15-10(3)12-9-11(23-4)7-8-13(12)26-15/h7-9,14H,5-6H2,1-4H3,(H,19,20)
InChIKeyXRFYIFZVUIYTQZ-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.97
Rot. Bonds7

About diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate

diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate (PubChem CID 55466367) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate
PubChem CID55466367
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Namediethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1oc2ccc(OC)cc2c1C)C(=O)OCC
InChIInChI=1S/C18H21NO7/c1-5-24-17(21)14(18(22)25-6-2)19-16(20)15-10(3)12-9-11(23-4)7-8-13(12)26-15/h7-9,14H,5-6H2,1-4H3,(H,19,20)
InChIKeyXRFYIFZVUIYTQZ-UHFFFAOYSA-N
XLogP1.97
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxo-1-phenylethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 47017553
N-[(1R)-1-(furan-2-yl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8856762
N-(3,5-dimethoxyphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 7959819
N-(2,5-diethoxyphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8909222
ethyl 4-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]piperidine-1-carboxylate
CID 51193858
N-(3-acetamido-2-methylphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 134019144
N-[(1R)-1-(3-chlorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8700752
N'-(4-ethoxy-3-methoxybenzoyl)-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 25469436
5-methoxy-3-methyl-N-[1-(3-sulfamoylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 51213515
N'-benzoyl-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 51155700
5-methoxy-3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 8913378
N-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate (CID 55466367) is diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1oc2ccc(OC)cc2c1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate?
The InChIKey is XRFYIFZVUIYTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-5-24-17(21)14(18(22)25-6-2)19-16(20)15-10(3)12-9-11(23-4)7-8-13(12)26-15/h7-9,14H,5-6H2,1-4H3,(H,19,20).
What are the key properties of diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate?
diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate has a molecular weight of 363.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate is sourced from PubChem (CID 55466367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).