2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid

C13H17BrO3 — CID 65322994

IUPAC2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(OC)ccc1Br)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-4-13(2,12(15)16)8-9-7-10(17-3)5-6-11(9)14/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyLOIZEFSSRDUSQG-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.50
Rot. Bonds5

About 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid

2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid (PubChem CID 65322994) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid
PubChem CID65322994
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(OC)ccc1Br)C(=O)O
InChIInChI=1S/C13H17BrO3/c1-4-13(2,12(15)16)8-9-7-10(17-3)5-6-11(9)14/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyLOIZEFSSRDUSQG-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methyl]pentan-3-ol
CID 65327602
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-1-ol
CID 66057917
2-[(2-bromo-5-methoxyphenyl)methyl]-2-ethylbutan-1-ol
CID 66060635
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
1-(2-bromo-5-methoxyphenyl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228340
2-[(2-bromo-5-methoxyphenyl)methyl]-2-phenylbutan-1-amine
CID 65327261
3-[(2-bromo-5-methoxyphenyl)methyl]heptan-3-amine
CID 65330931
2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 65323999
1-(2-bromo-5-methoxyphenyl)pentan-2-one
CID 65327573
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
1-(2-bromo-5-methoxyphenyl)-2-(4-ethylphenyl)propan-2-amine
CID 65327325
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid (CID 65322994) is 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid is CCC(C)(Cc1cc(OC)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid?
The InChIKey is LOIZEFSSRDUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-13(2,12(15)16)8-9-7-10(17-3)5-6-11(9)14/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid?
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 65322994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).