2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

C13H15BrO5 — CID 118804403

IUPAC2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCOC(=O)CCc1cccc(CBr)c1C(O)C(=O)O
InChIInChI=1S/C13H15BrO5/c1-19-10(15)6-5-8-3-2-4-9(7-14)11(8)12(16)13(17)18/h2-4,12,16H,5-7H2,1H3,(H,17,18)
InChIKeyNVCLZFICJAOYQR-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.81
Rot. Bonds6

About 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118804403) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID118804403
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCOC(=O)CCc1cccc(CBr)c1C(O)C(=O)O
InChIInChI=1S/C13H15BrO5/c1-19-10(15)6-5-8-3-2-4-9(7-14)11(8)12(16)13(17)18/h2-4,12,16H,5-7H2,1H3,(H,17,18)
InChIKeyNVCLZFICJAOYQR-UHFFFAOYSA-N
XLogP1.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.81
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-hydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 135740859
2-[2-(bromomethyl)-6-(3-bromopropyl)phenyl]-2-hydroxyacetic acid
CID 134656280
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
CID 118836363
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656123
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 118814104
methyl 3-(2-bromo-3-methylsulfanylphenyl)propanoate
CID 134634508
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 118804403) is 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is COC(=O)CCc1cccc(CBr)c1C(O)C(=O)O.
What is the InChIKey of 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is NVCLZFICJAOYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-19-10(15)6-5-8-3-2-4-9(7-14)11(8)12(16)13(17)18/h2-4,12,16H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 331.16 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118804403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).