2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid

C13H15BrO5 — CID 134656885

IUPAC2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(=O)C(C)Br)cc(C(O)C(=O)O)c1
InChIInChI=1S/C13H15BrO5/c1-3-19-10-5-8(11(15)7(2)14)4-9(6-10)12(16)13(17)18/h4-7,12,16H,3H2,1-2H3,(H,17,18)
InChIKeyKQDPGMOQIBKTFJ-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.17
Rot. Bonds6

About 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid

2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid (PubChem CID 134656885) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid
PubChem CID134656885
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(=O)C(C)Br)cc(C(O)C(=O)O)c1
InChIInChI=1S/C13H15BrO5/c1-3-19-10-5-8(11(15)7(2)14)4-9(6-10)12(16)13(17)18/h4-7,12,16H,3H2,1-2H3,(H,17,18)
InChIKeyKQDPGMOQIBKTFJ-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-bromo-1-[3-(bromomethyl)-5-ethoxyphenyl]propan-1-one
CID 131278224
1-[3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 170996432
1-[3-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 118813186
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
1-(3,5-diethoxyphenyl)-2-methylpropan-1-ol
CID 70065234
2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656662
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 134618617
3-ethoxy-5-pentan-3-yloxybenzoic acid
CID 21062026
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one
CID 118832442
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid (CID 134656885) is 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid is CCOc1cc(C(=O)C(C)Br)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is KQDPGMOQIBKTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-3-19-10-5-8(11(15)7(2)14)4-9(6-10)12(16)13(17)18/h4-7,12,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid?
2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 331.16 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromopropanoyl)-5-ethoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).