2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid

C12H13BrO5 — CID 58354452

IUPAC2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(OCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-12(10(14)15,11(16)17-2)18-7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyGDTFJXPSBYOMGR-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.98
Rot. Bonds5

About 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 58354452) has the molecular formula C12H13BrO5 and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID58354452
Molecular FormulaC12H13BrO5
Molecular Weight317.13 g/mol
Exact Mass315.99
IUPAC Name2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(OCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-12(10(14)15,11(16)17-2)18-7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyGDTFJXPSBYOMGR-UHFFFAOYSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-bromophenyl)methoxy]-2-methyl-3-(methylamino)-3-oxopropanoate
CID 58354422
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
1-bromo-4-[2-[(4-bromophenyl)methoxy]propan-2-yloxymethyl]benzene
CID 154634128
dimethyl 2-(4-bromophenyl)-2-hydroxy-3-phenyl-3-phenylmethoxybutanedioate
CID 102391882
isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
CID 172715255
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
CID 67305906
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
3-(4-bromophenyl)-2-(cyclopropylmethoxy)-2-methylpropanoic acid
CID 67304707
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 58354452) is 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(OCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is GDTFJXPSBYOMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-12(10(14)15,11(16)17-2)18-7-8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 317.13 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methoxy]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 58354452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).