ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate

C13H14O4 — CID 55017028

IUPACethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C13H14O4/c1-3-16-13(15)12(14)9-4-5-11-10(7-9)6-8(2)17-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyMAMJQPOPTWQUDK-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.76
Rot. Bonds3

About ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate

ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate (PubChem CID 55017028) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
PubChem CID55017028
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C13H14O4/c1-3-16-13(15)12(14)9-4-5-11-10(7-9)6-8(2)17-11/h4-5,7-8H,3,6H2,1-2H3
InChIKeyMAMJQPOPTWQUDK-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
(4-ethylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297054
2-(3-ethoxycyclobutyl)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 103162440
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,4,6-trimethylphenyl)methanone
CID 43297079
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)ethanone
CID 43297030
2-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 43297026
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480
(3-ethylthiophen-2-yl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 79985945
(2-amino-5-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 65454365
cyclobutyl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297096
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
(3-bromo-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81471610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate (CID 55017028) is ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2c(c1)CC(C)O2.
What is the InChIKey of ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
The InChIKey is MAMJQPOPTWQUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-16-13(15)12(14)9-4-5-11-10(7-9)6-8(2)17-11/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate?
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate has a molecular weight of 234.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate is sourced from PubChem (CID 55017028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).