ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate

C16H18O3 — CID 68814100

IUPACethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate
SMILESCC=C(CC)c1ccc2cc(C(=O)OCC)oc2c1
InChIInChI=1S/C16H18O3/c1-4-11(5-2)12-7-8-13-10-15(16(17)18-6-3)19-14(13)9-12/h4,7-10H,5-6H2,1-3H3
InChIKeyQYBIWJBTGYZHLO-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.42
Rot. Bonds4

About ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate

ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate (PubChem CID 68814100) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate
PubChem CID68814100
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Nameethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate
SMILESCC=C(CC)c1ccc2cc(C(=O)OCC)oc2c1
InChIInChI=1S/C16H18O3/c1-4-11(5-2)12-7-8-13-10-15(16(17)18-6-3)19-14(13)9-12/h4,7-10H,5-6H2,1-3H3
InChIKeyQYBIWJBTGYZHLO-UHFFFAOYSA-N
XLogP4.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
ethyl 6-(chlorosulfonylmethyl)-1-benzofuran-2-carboxylate
CID 169244684
ethyl 5-formyl-6-hydroxy-1-benzofuran-2-carboxylate
CID 10823563
methyl 6-[(Z)-pent-2-en-3-yl]naphthalene-2-carboxylate
CID 67158729
(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
CID 71577616
ethyl 6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate
CID 13365786
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
ethyl 2-(6-methyl-1-benzofuran-2-yl)-2-oxoacetate
CID 115072591
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
ethyl 6-fluoro-5-methoxy-1-benzofuran-2-carboxylate
CID 134180527

Frequently Asked Questions

What is the IUPAC name of ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate (CID 68814100) is ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate is CC=C(CC)c1ccc2cc(C(=O)OCC)oc2c1.
What is the InChIKey of ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate?
The InChIKey is QYBIWJBTGYZHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-11(5-2)12-7-8-13-10-15(16(17)18-6-3)19-14(13)9-12/h4,7-10H,5-6H2,1-3H3.
What are the key properties of ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate?
ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 68814100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).