ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate

C14H12O3 — CID 114733035

IUPACethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc2cccc(C)c2o1
InChIInChI=1S/C14H12O3/c1-3-16-13(15)8-7-12-9-11-6-4-5-10(2)14(11)17-12/h4-6,9H,3H2,1-2H3
InChIKeyXTLAZXSYUXQCKO-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.66
Rot. Bonds1

About ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate

ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate (PubChem CID 114733035) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate
PubChem CID114733035
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Nameethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc2cccc(C)c2o1
InChIInChI=1S/C14H12O3/c1-3-16-13(15)8-7-12-9-11-6-4-5-10(2)14(11)17-12/h4-6,9H,3H2,1-2H3
InChIKeyXTLAZXSYUXQCKO-UHFFFAOYSA-N
XLogP2.66
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
3-ethoxy-1-(7-methyl-1-benzofuran-2-yl)propan-1-one
CID 105132052
ethyl 5-(7-methyl-1-benzofuran-2-yl)-4-oxopentanoate
CID 114733054
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
3-amino-1-(7-methyl-1-benzofuran-2-yl)butan-1-one
CID 114736309
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
2-(7-methyl-1-benzofuran-2-yl)butanoic acid
CID 82614755
1-(7-methyl-1-benzofuran-2-yl)-2-methylsulfanylethanone
CID 114725200
methyl 2-(7-methyl-1-benzofuran-2-yl)hexanoate
CID 114732671
1-(7-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440950
[2-ethoxy-1-(7-methyl-1-benzofuran-2-yl)ethyl]hydrazine
CID 105235204

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate (CID 114733035) is ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate is CCOC(=O)C#Cc1cc2cccc(C)c2o1.
What is the InChIKey of ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate?
The InChIKey is XTLAZXSYUXQCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-3-16-13(15)8-7-12-9-11-6-4-5-10(2)14(11)17-12/h4-6,9H,3H2,1-2H3.
What are the key properties of ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate?
ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate has a molecular weight of 228.25 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-methyl-1-benzofuran-2-yl)prop-2-ynoate is sourced from PubChem (CID 114733035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).