ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate

C15H16O3 — CID 16742342

IUPACethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
SMILESC=CCCc1oc2ccccc2c1C(=O)OCC
InChIInChI=1S/C15H16O3/c1-3-5-9-13-14(15(16)17-4-2)11-8-6-7-10-12(11)18-13/h3,6-8,10H,1,4-5,9H2,2H3
InChIKeyVTUIQHXBDCELCD-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.73
Rot. Bonds5

About ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate

ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate (PubChem CID 16742342) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
PubChem CID16742342
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Nameethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
SMILESC=CCCc1oc2ccccc2c1C(=O)OCC
InChIInChI=1S/C15H16O3/c1-3-5-9-13-14(15(16)17-4-2)11-8-6-7-10-12(11)18-13/h3,6-8,10H,1,4-5,9H2,2H3
InChIKeyVTUIQHXBDCELCD-UHFFFAOYSA-N
XLogP3.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49230182
ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
CID 154715605
ethyl 3-but-3-enylisoquinoline-4-carboxylate
CID 102519874
ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 100856227
ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49229636
ethyl 2-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 100903672
ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 95052340
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-3-carboxylic acid
CID 62274964

Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate (CID 16742342) is ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate is C=CCCc1oc2ccccc2c1C(=O)OCC.
What is the InChIKey of ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate?
The InChIKey is VTUIQHXBDCELCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-5-9-13-14(15(16)17-4-2)11-8-6-7-10-12(11)18-13/h3,6-8,10H,1,4-5,9H2,2H3.
What are the key properties of ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate?
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 16742342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).