2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid

C12H15BrO4 — CID 117237009

IUPAC2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid
SMILESCOCCC(COc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrO4/c1-16-7-6-9(12(14)15)8-17-11-5-3-2-4-10(11)13/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyHAGKXZZYVRCNNS-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.57
Rot. Bonds7

About 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid

2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid (PubChem CID 117237009) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid
PubChem CID117237009
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid
SMILESCOCCC(COc1ccccc1Br)C(=O)O
InChIInChI=1S/C12H15BrO4/c1-16-7-6-9(12(14)15)8-17-11-5-3-2-4-10(11)13/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyHAGKXZZYVRCNNS-UHFFFAOYSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-(phenoxymethyl)butanoic acid
CID 117236995
2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
CID 117242120
1-(2-bromophenoxy)-4-methoxybutan-2-ol
CID 117236731
2-acetamido-3-(2-bromophenoxy)propanoic acid
CID 65442968
1-bromo-2-(2-methoxyethoxymethoxy)benzene
CID 16655302
(2S)-1-(2-bromophenoxy)propan-2-ol
CID 106933011
2-(2-bromophenoxy)-N,N-bis(2-methoxyethyl)acetamide
CID 112777986
N-[1-(2-bromophenoxy)propan-2-yl]acetamide
CID 69419717
N-[2-[2-(2-bromophenoxy)ethoxy]ethyl]-2-methoxyethanamine;oxalic acid
CID 2869779
2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol
CID 117242366
1-bromo-2-(2-chloropropoxy)benzene
CID 22752746
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 104565058

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid (CID 117237009) is 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid is COCCC(COc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid?
The InChIKey is HAGKXZZYVRCNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-16-7-6-9(12(14)15)8-17-11-5-3-2-4-10(11)13/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid?
2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid is sourced from PubChem (CID 117237009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).