2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C13H16O4 — CID 84798082

IUPAC2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)cc2c1OC(C)C2
InChIInChI=1S/C13H16O4/c1-7-4-10-5-9(8(2)13(14)15)6-11(16-3)12(10)17-7/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyZJRDXKSVHFFREF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.21
Rot. Bonds3

About 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 84798082) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
PubChem CID84798082
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)cc2c1OC(C)C2
InChIInChI=1S/C13H16O4/c1-7-4-10-5-9(8(2)13(14)15)6-11(16-3)12(10)17-7/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyZJRDXKSVHFFREF-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 83898948
3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117415325
(2S)-7-methoxy-N-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 9453568
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
5-methoxy-2-methyl-6,7-dinitro-2,3-dihydro-1-benzofuran
CID 4653208
2-(4-methoxy-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117472042
2-(ethylamino)-2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 113291916
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
1-(4-bromo-7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 117458829

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The IUPAC name of 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 84798082) is 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.
What is the SMILES notation for 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The canonical SMILES for 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is COc1cc(C(C)C(=O)O)cc2c1OC(C)C2.
What is the InChIKey of 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The InChIKey is ZJRDXKSVHFFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-7-4-10-5-9(8(2)13(14)15)6-11(16-3)12(10)17-7/h5-8H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 84798082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).