methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate

C11H12O4 — CID 30033226

IUPACmethyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1C(=O)CCC2
InChIInChI=1S/C11H12O4/c1-6-9(11(13)14-2)10-7(12)4-3-5-8(10)15-6/h3-5H2,1-2H3
InChIKeyJUAFLKLCHPSXKK-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.89
Rot. Bonds1

About methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate

methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate (PubChem CID 30033226) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
PubChem CID30033226
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2c1C(=O)CCC2
InChIInChI=1S/C11H12O4/c1-6-9(11(13)14-2)10-7(12)4-3-5-8(10)15-6/h3-5H2,1-2H3
InChIKeyJUAFLKLCHPSXKK-UHFFFAOYSA-N
XLogP1.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 126448012
2-methyl-4-oxo-N-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 118762824
3-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 97152058
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
2-methyl-N-[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 125174679
2-methyl-3-phenyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 102475018
(1R,5S)-6-(2-methoxyethyl)-3-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131393
methyl 4-iodo-2,5-dimethylfuran-3-carboxylate
CID 79016599
N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 125174729
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 118777952
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
CID 97115918
4-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119230371

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate (CID 30033226) is methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2c1C(=O)CCC2.
What is the InChIKey of methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The InChIKey is JUAFLKLCHPSXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-9(11(13)14-2)10-7(12)4-3-5-8(10)15-6/h3-5H2,1-2H3.
What are the key properties of methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 30033226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).