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

C12H13BrO5 — CID 134657636

IUPAC2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1c(C(=O)C(C)Br)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-6(13)9(14)7-4-3-5-8(11(7)18-2)10(15)12(16)17/h3-6,10,15H,1-2H3,(H,16,17)
InChIKeyPVXGTDLCNLUGSG-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.78
Rot. Bonds5

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

2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid (PubChem CID 134657636) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
PubChem CID134657636
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOc1c(C(=O)C(C)Br)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-6(13)9(14)7-4-3-5-8(11(7)18-2)10(15)12(16)17/h3-6,10,15H,1-2H3,(H,16,17)
InChIKeyPVXGTDLCNLUGSG-UHFFFAOYSA-N
XLogP1.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
2-hydroxy-2-(3-methoxy-2-propan-2-yloxyphenyl)acetic acid
CID 117352972
2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
CID 134657711
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134655912
2-[2-(2-bromopropanoyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741131
2-bromo-1-[2-(difluoromethoxy)-3-(difluoromethyl)phenyl]propan-1-one
CID 134618580
2-[2-(2-bromopropanoyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 134657453

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid (CID 134657636) is 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid is COc1c(C(=O)C(C)Br)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is PVXGTDLCNLUGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-6(13)9(14)7-4-3-5-8(11(7)18-2)10(15)12(16)17/h3-6,10,15H,1-2H3,(H,16,17).
What are the key properties of 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid?
2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 317.14 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).