3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid

C12H15BrO3 — CID 84813954

IUPAC3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(C)c(Br)c1CC(C)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-7-4-5-10(16-3)9(11(7)13)6-8(2)12(14)15/h4-5,8H,6H2,1-3H3,(H,14,15)
InChIKeyLMLKCOJLKORQJC-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.03
Rot. Bonds4

About 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid

3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid (PubChem CID 84813954) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid
PubChem CID84813954
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(C)c(Br)c1CC(C)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-7-4-5-10(16-3)9(11(7)13)6-8(2)12(14)15/h4-5,8H,6H2,1-3H3,(H,14,15)
InChIKeyLMLKCOJLKORQJC-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluoro-3-hydroxy-6-methoxyphenyl)-2-methylpropanoic acid
CID 84792120
3-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-methylpropanoic acid
CID 84814594
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
3-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-methylpropanoic acid
CID 117373999
3-[2,6-dimethoxy-3-(methoxymethyl)phenyl]-2-methylpropanoic acid
CID 117424467
3-(3-bromo-2-hydroxy-4-methylphenyl)-2-methylpropanoic acid
CID 84713491
N-[(2-bromo-6-methoxy-3-methylphenyl)methyl]-N-methylhydroxylamine
CID 84806414
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
3-(2-ethyl-3-methoxyphenyl)-2-methylpropanoic acid
CID 117318250
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
2-amino-2-(2-bromo-3-methoxy-6-methylphenyl)acetic acid
CID 84713752
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid (CID 84813954) is 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid is COc1ccc(C)c(Br)c1CC(C)C(=O)O.
What is the InChIKey of 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid?
The InChIKey is LMLKCOJLKORQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7-4-5-10(16-3)9(11(7)13)6-8(2)12(14)15/h4-5,8H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid?
3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-methoxy-3-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 84813954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).