diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate

C16H18O6 — CID 11426740

IUPACdiethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)Oc2cc(C)ccc21
InChIInChI=1S/C16H18O6/c1-4-20-14(17)13(15(18)21-5-2)12-10-7-6-9(3)8-11(10)22-16(12)19/h6-8,12-13H,4-5H2,1-3H3
InChIKeyBJGQWASYOBNOEC-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.74
Rot. Bonds5

About diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate

diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate (PubChem CID 11426740) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate
PubChem CID11426740
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namediethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C(=O)Oc2cc(C)ccc21
InChIInChI=1S/C16H18O6/c1-4-20-14(17)13(15(18)21-5-2)12-10-7-6-9(3)8-11(10)22-16(12)19/h6-8,12-13H,4-5H2,1-3H3
InChIKeyBJGQWASYOBNOEC-UHFFFAOYSA-N
XLogP1.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-methyl-2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 21344710
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
ethyl 2-chloro-2-(6-methyl-2,3-dihydro-1,3-benzoxazol-2-yl)acetate
CID 20731813
ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate
CID 172622017
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
diethyl 2-(2-oxo-1,3-dihydroindol-3-yl)propanedioate
CID 11460508
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate
CID 21344702
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate?
The IUPAC name of diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate (CID 11426740) is diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1C(=O)Oc2cc(C)ccc21.
What is the InChIKey of diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate?
The InChIKey is BJGQWASYOBNOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-4-20-14(17)13(15(18)21-5-2)12-10-7-6-9(3)8-11(10)22-16(12)19/h6-8,12-13H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate?
diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate has a molecular weight of 306.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate is sourced from PubChem (CID 11426740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).