methyl 3-(2-benzofuran-1-yl)propanoate

C12H12O3 — CID 71364594

IUPACmethyl 3-(2-benzofuran-1-yl)propanoate
SMILESCOC(=O)CCc1occ2ccccc12
InChIInChI=1S/C12H12O3/c1-14-12(13)7-6-11-10-5-3-2-4-9(10)8-15-11/h2-5,8H,6-7H2,1H3
InChIKeyJSUIEANQWJGLNW-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.54
Rot. Bonds3

About methyl 3-(2-benzofuran-1-yl)propanoate

methyl 3-(2-benzofuran-1-yl)propanoate (PubChem CID 71364594) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 3-(2-benzofuran-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzofuran-1-yl)propanoate
PubChem CID71364594
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 3-(2-benzofuran-1-yl)propanoate
SMILESCOC(=O)CCc1occ2ccccc12
InChIInChI=1S/C12H12O3/c1-14-12(13)7-6-11-10-5-3-2-4-9(10)8-15-11/h2-5,8H,6-7H2,1H3
InChIKeyJSUIEANQWJGLNW-UHFFFAOYSA-N
XLogP2.54
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
methyl 4-(4-oxochromen-3-yl)butanoate
CID 14844821
methyl 2-benzofuran-1-carboxylate
CID 12871042
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
methyl 9-naphthalen-1-yl-8-oxononanoate
CID 58248652
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
methyl 3-[[1-[2-(2-benzofuran-1-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]propanoate
CID 70558297
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzofuran-1-yl)propanoate?
The IUPAC name of methyl 3-(2-benzofuran-1-yl)propanoate (CID 71364594) is methyl 3-(2-benzofuran-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-benzofuran-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-benzofuran-1-yl)propanoate is COC(=O)CCc1occ2ccccc12.
What is the InChIKey of methyl 3-(2-benzofuran-1-yl)propanoate?
The InChIKey is JSUIEANQWJGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-14-12(13)7-6-11-10-5-3-2-4-9(10)8-15-11/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 3-(2-benzofuran-1-yl)propanoate?
methyl 3-(2-benzofuran-1-yl)propanoate has a molecular weight of 204.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzofuran-1-yl)propanoate is sourced from PubChem (CID 71364594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).