2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid

C14H19BrO3 — CID 83149674

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCOc1ccc(CC(C)(C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C14H19BrO3/c1-9(2)14(3,13(16)17)8-10-5-6-12(18-4)11(15)7-10/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyQSAYXWMQHNNXOD-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.75
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid

2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 83149674) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
PubChem CID83149674
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCOc1ccc(CC(C)(C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C14H19BrO3/c1-9(2)14(3,13(16)17)8-10-5-6-12(18-4)11(15)7-10/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyQSAYXWMQHNNXOD-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dichlorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149411
2-[(4-tert-butylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148534
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate
CID 102639129
2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788704
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-[(3,5-dimethylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148791
N-[(3-bromo-4-methoxyphenyl)methyl]-2-phenylmethoxypropanamide
CID 60620947
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115779392
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid (CID 83149674) is 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid is COc1ccc(CC(C)(C(=O)O)C(C)C)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is QSAYXWMQHNNXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-9(2)14(3,13(16)17)8-10-5-6-12(18-4)11(15)7-10/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid?
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 315.21 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83149674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).