methyl 3,6-dimethyl-1-benzofuran-2-carboxylate

C12H12O3 — CID 2144725

IUPACmethyl 3,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(C)ccc2c1C
InChIInChI=1S/C12H12O3/c1-7-4-5-9-8(2)11(12(13)14-3)15-10(9)6-7/h4-6H,1-3H3
InChIKeyVZCKVTKAEPSBIS-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.84
Rot. Bonds1

About methyl 3,6-dimethyl-1-benzofuran-2-carboxylate

methyl 3,6-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 2144725) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3,6-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dimethyl-1-benzofuran-2-carboxylate
PubChem CID2144725
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 3,6-dimethyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(C)ccc2c1C
InChIInChI=1S/C12H12O3/c1-7-4-5-9-8(2)11(12(13)14-3)15-10(9)6-7/h4-6H,1-3H3
InChIKeyVZCKVTKAEPSBIS-UHFFFAOYSA-N
XLogP2.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 6-methyl-1-benzofuran-2,3-dicarboxylate
CID 13381524
N-methoxy-N,3,6-trimethyl-1-benzofuran-2-carboxamide
CID 58917970
1-(3,6-dimethyl-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 63638930
methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 162342579
(3,4-dichlorophenyl)-(3,6-dimethyl-1-benzofuran-2-yl)methanone
CID 60706257
3,6-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 2219584
(3,6-dimethyl-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35181036
(3,6-dimethyl-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 63639101
N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 70752728
N-ethyl-3,6-dimethyl-N-phenyl-1-benzofuran-2-carboxamide
CID 27104969
(6-bromo-3-methyl-1-benzofuran-2-yl)-(2,4-dimethylphenyl)methanone
CID 102949361
N-[3-methyl-2-(4-methylbenzoyl)-1-benzofuran-6-yl]acetamide
CID 19959494

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-dimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3,6-dimethyl-1-benzofuran-2-carboxylate (CID 2144725) is methyl 3,6-dimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3,6-dimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3,6-dimethyl-1-benzofuran-2-carboxylate is COC(=O)c1oc2cc(C)ccc2c1C.
What is the InChIKey of methyl 3,6-dimethyl-1-benzofuran-2-carboxylate?
The InChIKey is VZCKVTKAEPSBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-4-5-9-8(2)11(12(13)14-3)15-10(9)6-7/h4-6H,1-3H3.
What are the key properties of methyl 3,6-dimethyl-1-benzofuran-2-carboxylate?
methyl 3,6-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2144725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).