2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid

C12H13BrO5 — CID 118830781

IUPAC2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1ccc(C(O)C(=O)O)c(C(=O)CCBr)c1
InChIInChI=1S/C12H13BrO5/c1-18-7-2-3-8(11(15)12(16)17)9(6-7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyRGNAYWNGTCLZAT-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.78
Rot. Bonds6

About 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid

2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid (PubChem CID 118830781) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
PubChem CID118830781
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1ccc(C(O)C(=O)O)c(C(=O)CCBr)c1
InChIInChI=1S/C12H13BrO5/c1-18-7-2-3-8(11(15)12(16)17)9(6-7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyRGNAYWNGTCLZAT-UHFFFAOYSA-N
XLogP1.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
3-bromo-1-(2-iodo-4-methoxyphenyl)propan-1-one
CID 134638047
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052
2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 135741178
2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657534
2-(4-bromo-2-propanoylphenyl)-2-hydroxyacetic acid
CID 118850226
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid (CID 118830781) is 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid is COc1ccc(C(O)C(=O)O)c(C(=O)CCBr)c1.
What is the InChIKey of 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is RGNAYWNGTCLZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-18-7-2-3-8(11(15)12(16)17)9(6-7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid?
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 317.14 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118830781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).