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

C12H15BrO4 — CID 154304830

IUPAC2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(Br)c(C)c1OC
InChIInChI=1S/C12H15BrO4/c1-6(12(14)15)8-5-9(16-3)11(17-4)7(2)10(8)13/h5-6H,1-4H3,(H,14,15)
InChIKeyPVSSNFJDHVVMCC-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.96
Rot. Bonds4

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

2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid (PubChem CID 154304830) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
PubChem CID154304830
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(Br)c(C)c1OC
InChIInChI=1S/C12H15BrO4/c1-6(12(14)15)8-5-9(16-3)11(17-4)7(2)10(8)13/h5-6H,1-4H3,(H,14,15)
InChIKeyPVSSNFJDHVVMCC-UHFFFAOYSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
2-amino-2-(3-bromo-4,5-dimethoxy-2-methylphenyl)acetic acid
CID 117488962
2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
CID 117466832
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117484849
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117400479
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117463086
2-(2-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117300178
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid?
The IUPAC name of 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid (CID 154304830) is 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid is COc1cc(C(C)C(=O)O)c(Br)c(C)c1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid?
The InChIKey is PVSSNFJDHVVMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-6(12(14)15)8-5-9(16-3)11(17-4)7(2)10(8)13/h5-6H,1-4H3,(H,14,15).
What are the key properties of 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid?
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid is sourced from PubChem (CID 154304830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).