ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate

C14H12O3 — CID 86058915

IUPACethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
SMILESC#Cc1cccc2oc(C(=O)OCC)c(C)c12
InChIInChI=1S/C14H12O3/c1-4-10-7-6-8-11-12(10)9(3)13(17-11)14(15)16-5-2/h1,6-8H,5H2,2-3H3
InChIKeyVIOUSBKKKMKQHL-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.90
Rot. Bonds2

About ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 86058915) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID86058915
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Nameethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate
SMILESC#Cc1cccc2oc(C(=O)OCC)c(C)c12
InChIInChI=1S/C14H12O3/c1-4-10-7-6-8-11-12(10)9(3)13(17-11)14(15)16-5-2/h1,6-8H,5H2,2-3H3
InChIKeyVIOUSBKKKMKQHL-UHFFFAOYSA-N
XLogP2.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
CID 68715077
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
ethyl 2-ethynylbenzoate
CID 11816148
ethyl 3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-1-benzofuran-2-carboxylate
CID 68714707
ethyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-1-benzofuran-2-carboxylate
CID 68711986
ethyl 5-fluoro-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 54073356
ethyl 4-[3-(diaminomethylideneamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 68655867
ethyl 4-[3-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-4-yl)peroxy]-2-hydroxypropyl]-3-methyl-1-benzofuran-2-carboxylate
CID 21156197
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-benzofuran-2-carboxylate
CID 68714486
2-ethoxycarbonyl-3-methyl-4-[sulfino(thiophen-2-yl)amino]-1-benzofuran
CID 68715917
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024
ethyl 4-[3-[ethyl(pyridin-3-yl)amino]propoxy]-3-methyl-1-benzofuran-2-carboxylate
CID 57004696

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate (CID 86058915) is ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate is C#Cc1cccc2oc(C(=O)OCC)c(C)c12.
What is the InChIKey of ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is VIOUSBKKKMKQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-4-10-7-6-8-11-12(10)9(3)13(17-11)14(15)16-5-2/h1,6-8H,5H2,2-3H3.
What are the key properties of ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethynyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 86058915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).