2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid

C13H17BrO4 — CID 118847880

IUPAC2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1ccc(C(O)C(=O)O)c(CCCBr)c1
InChIInChI=1S/C13H17BrO4/c1-2-18-10-5-6-11(12(15)13(16)17)9(8-10)4-3-7-14/h5-6,8,12,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyHLOZHEKSZULRSV-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.53
Rot. Bonds7

About 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid

2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid (PubChem CID 118847880) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
PubChem CID118847880
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1ccc(C(O)C(=O)O)c(CCCBr)c1
InChIInChI=1S/C13H17BrO4/c1-2-18-10-5-6-11(12(15)13(16)17)9(8-10)4-3-7-14/h5-6,8,12,15H,2-4,7H2,1H3,(H,16,17)
InChIKeyHLOZHEKSZULRSV-UHFFFAOYSA-N
XLogP2.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656204
2-[2-(3-bromopropyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 118819646
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-[3-(3-bromopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656304

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid (CID 118847880) is 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid is CCOc1ccc(C(O)C(=O)O)c(CCCBr)c1.
What is the InChIKey of 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is HLOZHEKSZULRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-2-18-10-5-6-11(12(15)13(16)17)9(8-10)4-3-7-14/h5-6,8,12,15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid?
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 317.18 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118847880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).