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

C12H8O3 — CID 64534980

IUPACmethyl 3-(1-benzofuran-3-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1coc2ccccc12
InChIInChI=1S/C12H8O3/c1-14-12(13)7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8H,1H3
InChIKeyJHUPBWWSCPSRPF-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.96
Rot. Bonds

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

methyl 3-(1-benzofuran-3-yl)prop-2-ynoate (PubChem CID 64534980) has the molecular formula C12H8O3 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 3-(1-benzofuran-3-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(1-benzofuran-3-yl)prop-2-ynoate
PubChem CID64534980
Molecular FormulaC12H8O3
Molecular Weight200.19 g/mol
Exact Mass200.05
IUPAC Namemethyl 3-(1-benzofuran-3-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1coc2ccccc12
InChIInChI=1S/C12H8O3/c1-14-12(13)7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8H,1H3
InChIKeyJHUPBWWSCPSRPF-UHFFFAOYSA-N
XLogP1.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(1-benzofuran-3-yl)prop-2-ynoate 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

N-[3-(1-benzofuran-3-yl)prop-2-enyl]acetamide
CID 169465577
1-benzofuran-3-yl acetate
CID 2769621
4-(1-benzofuran-3-yl)but-3-enoic acid
CID 170483686
methyl (2S,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834994
methyl (2R,3S)-2-(1-benzofuran-3-ylmethylamino)-3-hydroxybutanoate
CID 99834996
ethyl 3-(1-benzofuran-3-yl)prop-2-enoate
CID 169480442
tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
CID 22925275
methyl 1-(1-benzofuran-3-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842883
methyl 2-(1-benzofuran-3-ylmethylamino)-2-methylpropanoate
CID 80700686
1-(1-benzofuran-3-yl)-2-(2-methoxyphenoxy)ethanone
CID 43612267
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821
methyl N-(4-oxochromen-3-yl)sulfonylcarbamate
CID 14931413

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzofuran-3-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(1-benzofuran-3-yl)prop-2-ynoate (CID 64534980) is methyl 3-(1-benzofuran-3-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(1-benzofuran-3-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(1-benzofuran-3-yl)prop-2-ynoate is COC(=O)C#Cc1coc2ccccc12.
What is the InChIKey of methyl 3-(1-benzofuran-3-yl)prop-2-ynoate?
The InChIKey is JHUPBWWSCPSRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3/c1-14-12(13)7-6-9-8-15-11-5-3-2-4-10(9)11/h2-5,8H,1H3.
What are the key properties of methyl 3-(1-benzofuran-3-yl)prop-2-ynoate?
methyl 3-(1-benzofuran-3-yl)prop-2-ynoate has a molecular weight of 200.19 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzofuran-3-yl)prop-2-ynoate is sourced from PubChem (CID 64534980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).