3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid

C14H15ClO4 — CID 117454306

IUPAC3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)c(Cl)c2ccoc12
InChIInChI=1S/C14H15ClO4/c1-14(2,7-11(16)17)9-6-10(18-3)13-8(12(9)15)4-5-19-13/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyVJVWRIQLQMKHLN-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.85
Rot. Bonds4

About 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid

3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid (PubChem CID 117454306) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid
PubChem CID117454306
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)c(Cl)c2ccoc12
InChIInChI=1S/C14H15ClO4/c1-14(2,7-11(16)17)9-6-10(18-3)13-8(12(9)15)4-5-19-13/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyVJVWRIQLQMKHLN-UHFFFAOYSA-N
XLogP3.85
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-7-methoxy-1-benzofuran-5-carboxylic acid
CID 117325855
2-[1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropyl]acetic acid
CID 117450627
2-amino-1-(4-chloro-7-methoxy-1-benzofuran-5-yl)ethanone
CID 117351723
2-amino-2-(4-chloro-7-methoxy-1-benzofuran-5-yl)acetic acid
CID 117392007
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
1-(4-chloro-7-methoxy-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 117420629
1-(4-chloro-7-methoxy-1-benzofuran-5-yl)propan-2-ol
CID 117354020
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
2-[(7-methoxy-1-benzofuran-4-yl)oxy]acetic acid
CID 69006707
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid (CID 117454306) is 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)c(Cl)c2ccoc12.
What is the InChIKey of 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid?
The InChIKey is VJVWRIQLQMKHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-14(2,7-11(16)17)9-6-10(18-3)13-8(12(9)15)4-5-19-13/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid?
3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid has a molecular weight of 282.72 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-7-methoxy-1-benzofuran-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117454306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).