2-(2-bromo-4,5-diethoxyphenyl)acetic acid

C12H15BrO4 — CID 5161158

IUPAC2-(2-bromo-4,5-diethoxyphenyl)acetic acid
SMILESCCOc1cc(Br)c(CC(=O)O)cc1OCC
InChIInChI=1S/C12H15BrO4/c1-3-16-10-5-8(6-12(14)15)9(13)7-11(10)17-4-2/h5,7H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyQPJDHWGJKWKCNZ-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.87
Rot. Bonds6

About 2-(2-bromo-4,5-diethoxyphenyl)acetic acid

2-(2-bromo-4,5-diethoxyphenyl)acetic acid (PubChem CID 5161158) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-(2-bromo-4,5-diethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-diethoxyphenyl)acetic acid
PubChem CID5161158
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name2-(2-bromo-4,5-diethoxyphenyl)acetic acid
SMILESCCOc1cc(Br)c(CC(=O)O)cc1OCC
InChIInChI=1S/C12H15BrO4/c1-3-16-10-5-8(6-12(14)15)9(13)7-11(10)17-4-2/h5,7H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyQPJDHWGJKWKCNZ-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)acetic acid?
The IUPAC name of 2-(2-bromo-4,5-diethoxyphenyl)acetic acid (CID 5161158) is 2-(2-bromo-4,5-diethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-bromo-4,5-diethoxyphenyl)acetic acid?
The canonical SMILES for 2-(2-bromo-4,5-diethoxyphenyl)acetic acid is CCOc1cc(Br)c(CC(=O)O)cc1OCC.
What is the InChIKey of 2-(2-bromo-4,5-diethoxyphenyl)acetic acid?
The InChIKey is QPJDHWGJKWKCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-3-16-10-5-8(6-12(14)15)9(13)7-11(10)17-4-2/h5,7H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-bromo-4,5-diethoxyphenyl)acetic acid?
2-(2-bromo-4,5-diethoxyphenyl)acetic acid has a molecular weight of 303.15 g/mol, XLogP of 2.87, 6 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-diethoxyphenyl)acetic acid is sourced from PubChem (CID 5161158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).