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

C15H20O4 — CID 117415325

IUPAC3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc2c1OC(C)C2
InChIInChI=1S/C15H20O4/c1-9-5-10-6-11(15(2,3)8-13(16)17)7-12(18-4)14(10)19-9/h6-7,9H,5,8H2,1-4H3,(H,16,17)
InChIKeyQGHQAZBCIBYSRU-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.77
Rot. Bonds4

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

3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid (PubChem CID 117415325) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
PubChem CID117415325
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc2c1OC(C)C2
InChIInChI=1S/C15H20O4/c1-9-5-10-6-11(15(2,3)8-13(16)17)7-12(18-4)14(10)19-9/h6-7,9H,5,8H2,1-4H3,(H,16,17)
InChIKeyQGHQAZBCIBYSRU-UHFFFAOYSA-N
XLogP2.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 84798082
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117473397
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117424550
(2S)-7-methoxy-N-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 9453568
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703
6,8-dimethoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639006
4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119948541
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid (CID 117415325) is 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)cc2c1OC(C)C2.
What is the InChIKey of 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid?
The InChIKey is QGHQAZBCIBYSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-5-10-6-11(15(2,3)8-13(16)17)7-12(18-4)14(10)19-9/h6-7,9H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid?
3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117415325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).