3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid

C15H19ClO3 — CID 117454492

IUPAC3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCC1(C)Cc2cc(C(C)(C)CC(=O)O)cc(Cl)c2O1
InChIInChI=1S/C15H19ClO3/c1-14(2,8-12(17)18)10-5-9-7-15(3,4)19-13(9)11(16)6-10/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyUQZFINNEHHTHLO-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.81
Rot. Bonds3

About 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid

3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid (PubChem CID 117454492) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid
PubChem CID117454492
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCC1(C)Cc2cc(C(C)(C)CC(=O)O)cc(Cl)c2O1
InChIInChI=1S/C15H19ClO3/c1-14(2,8-12(17)18)10-5-9-7-15(3,4)19-13(9)11(16)6-10/h5-6H,7-8H2,1-4H3,(H,17,18)
InChIKeyUQZFINNEHHTHLO-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
CID 117497886
2-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-ol
CID 117354119
3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117473796
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 58294043
(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
CID 67793213
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
2-(2,2-dimethyl-5-propanoyl-3H-1-benzofuran-7-yl)acetic acid
CID 175254558
3-(3-chloro-5-ethylphenyl)-3-methylbutanoic acid
CID 117354103
3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117415325
3-(3-chloro-4-cyclohexylphenyl)-3-methylbutanoic acid
CID 117475530

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid (CID 117454492) is 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid is CC1(C)Cc2cc(C(C)(C)CC(=O)O)cc(Cl)c2O1.
What is the InChIKey of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid?
The InChIKey is UQZFINNEHHTHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-14(2,8-12(17)18)10-5-9-7-15(3,4)19-13(9)11(16)6-10/h5-6H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid?
3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid has a molecular weight of 282.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117454492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).