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

C12H13BrO5 — CID 134656123

IUPAC2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCOC(=O)CCc1c(Br)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-18-10(14)6-5-7-8(11(15)12(16)17)3-2-4-9(7)13/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyFCJJSRXGLZYSLB-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.67
Rot. Bonds5

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

2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656123) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656123
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCOC(=O)CCc1c(Br)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-18-10(14)6-5-7-8(11(15)12(16)17)3-2-4-9(7)13/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyFCJJSRXGLZYSLB-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
(E)-3-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 134625126
2-[2-(bromomethyl)-6-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118804403
2-hydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 135740859
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134658028
methyl 4-(2-bromophenyl)pentanoate
CID 24975080
2-hydroxy-2-[4-(hydroxymethyl)-2-(3-methoxy-3-oxopropyl)phenyl]acetic acid
CID 118806428
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate
CID 116910322

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656123) is 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is COC(=O)CCc1c(Br)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is FCJJSRXGLZYSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-18-10(14)6-5-7-8(11(15)12(16)17)3-2-4-9(7)13/h2-4,11,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 317.14 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).