3-(5-methoxy-1-benzofuran-2-yl)propanoic acid

C12H12O4 — CID 28909756

IUPAC3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
SMILESCOc1ccc2oc(CCC(=O)O)cc2c1
InChIInChI=1S/C12H12O4/c1-15-9-2-4-11-8(6-9)7-10(16-11)3-5-12(13)14/h2,4,6-7H,3,5H2,1H3,(H,13,14)
InChIKeyKPKJUQKLLQPIJE-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.46
Rot. Bonds4

About 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid

3-(5-methoxy-1-benzofuran-2-yl)propanoic acid (PubChem CID 28909756) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
PubChem CID28909756
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-(5-methoxy-1-benzofuran-2-yl)propanoic acid
SMILESCOc1ccc2oc(CCC(=O)O)cc2c1
InChIInChI=1S/C12H12O4/c1-15-9-2-4-11-8(6-9)7-10(16-11)3-5-12(13)14/h2,4,6-7H,3,5H2,1H3,(H,13,14)
InChIKeyKPKJUQKLLQPIJE-UHFFFAOYSA-N
XLogP2.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-methoxy-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 120510946
1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125323
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 129470332
N-[(5-methoxy-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65440527
ethyl 3-(5-hydroxy-1-benzofuran-2-yl)propanoate
CID 23074286
5-(5-methoxy-1-benzofuran-2-yl)-1H-pyrazole-3-carboxylic acid
CID 5115060
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
ethyl 3-(5-fluoro-1-benzofuran-2-yl)propanoate
CID 114732712
4-methoxy-3-[(5-methoxy-1-benzofuran-2-yl)methylamino]benzamide
CID 75436007
(5-methoxy-1-benzofuran-2-yl)methyl carbamimidothioate;hydrobromide
CID 72716152
4-(5-methoxy-2-benzofuran-1-yl)butanoic acid
CID 57092549

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid (CID 28909756) is 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid is COc1ccc2oc(CCC(=O)O)cc2c1.
What is the InChIKey of 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid?
The InChIKey is KPKJUQKLLQPIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-9-2-4-11-8(6-9)7-10(16-11)3-5-12(13)14/h2,4,6-7H,3,5H2,1H3,(H,13,14).
What are the key properties of 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid?
3-(5-methoxy-1-benzofuran-2-yl)propanoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 28909756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).