3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid

C12H15BrO4 — CID 117488028

IUPAC3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
SMILESCOc1c(C)cc(CCC(=O)O)c(OC)c1Br
InChIInChI=1S/C12H15BrO4/c1-7-6-8(4-5-9(14)15)12(17-3)10(13)11(7)16-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyNTDISKIRZZMXBZ-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.79
Rot. Bonds5

About 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid

3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid (PubChem CID 117488028) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
PubChem CID117488028
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
SMILESCOc1c(C)cc(CCC(=O)O)c(OC)c1Br
InChIInChI=1S/C12H15BrO4/c1-7-6-8(4-5-9(14)15)12(17-3)10(13)11(7)16-2/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyNTDISKIRZZMXBZ-UHFFFAOYSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-2,4-dimethoxy-5-methylphenyl)acetic acid
CID 117466785
3-(4-bromo-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84814001
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]acetic acid
CID 112518242
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid (CID 117488028) is 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid is COc1c(C)cc(CCC(=O)O)c(OC)c1Br.
What is the InChIKey of 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid?
The InChIKey is NTDISKIRZZMXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-7-6-8(4-5-9(14)15)12(17-3)10(13)11(7)16-2/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid?
3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid is sourced from PubChem (CID 117488028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).