3-(3-bromophenoxy)-2-ethoxypropanoic acid

C11H13BrO4 — CID 63074820

IUPAC3-(3-bromophenoxy)-2-ethoxypropanoic acid
SMILESCCOC(COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrO4/c1-2-15-10(11(13)14)7-16-9-5-3-4-8(12)6-9/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeyQQWSWZUSKBQMTH-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.32
Rot. Bonds6

About 3-(3-bromophenoxy)-2-ethoxypropanoic acid

3-(3-bromophenoxy)-2-ethoxypropanoic acid (PubChem CID 63074820) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-(3-bromophenoxy)-2-ethoxypropanoic acid
PubChem CID63074820
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name3-(3-bromophenoxy)-2-ethoxypropanoic acid
SMILESCCOC(COc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrO4/c1-2-15-10(11(13)14)7-16-9-5-3-4-8(12)6-9/h3-6,10H,2,7H2,1H3,(H,13,14)
InChIKeyQQWSWZUSKBQMTH-UHFFFAOYSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-phenoxypropanoic acid
CID 63074298
2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63074684
2-ethoxy-3-(4-propoxyphenoxy)propanoic acid
CID 63074316
3-(2,3-dihydro-1H-inden-5-yloxy)-2-ethoxypropanoic acid
CID 63072782
3-(4-chloro-3-fluorophenoxy)-2-ethoxypropanoic acid
CID 82727545
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
2-ethoxy-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63073122
1-bromo-3-ethoxybenzene;ethane
CID 143900364
1-(3-bromophenoxy)butan-2-yl carbonochloridate
CID 141013617
2-ethoxy-3-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoic acid
CID 102747684
2-[(3-bromophenoxy)methyl]butan-1-ol
CID 117241907
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-2-ethoxypropanoic acid?
The IUPAC name of 3-(3-bromophenoxy)-2-ethoxypropanoic acid (CID 63074820) is 3-(3-bromophenoxy)-2-ethoxypropanoic acid.
What is the SMILES notation for 3-(3-bromophenoxy)-2-ethoxypropanoic acid?
The canonical SMILES for 3-(3-bromophenoxy)-2-ethoxypropanoic acid is CCOC(COc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-(3-bromophenoxy)-2-ethoxypropanoic acid?
The InChIKey is QQWSWZUSKBQMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-2-15-10(11(13)14)7-16-9-5-3-4-8(12)6-9/h3-6,10H,2,7H2,1H3,(H,13,14).
What are the key properties of 3-(3-bromophenoxy)-2-ethoxypropanoic acid?
3-(3-bromophenoxy)-2-ethoxypropanoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-2-ethoxypropanoic acid is sourced from PubChem (CID 63074820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).