3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid

C11H10Br2O4 — CID 79786478

IUPAC3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(Br)CC(=O)O)c(Br)c1
InChIInChI=1S/C11H10Br2O4/c1-17-6-2-3-7(8(12)4-6)11(16)9(13)5-10(14)15/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyHFCUVMMCEDPEKC-UHFFFAOYSA-N
MW366.01 g/mol
LogP2.88
Rot. Bonds5

About 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid

3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 79786478) has the molecular formula C11H10Br2O4 and a molecular weight of 366.01 g/mol. Its IUPAC name is 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
PubChem CID79786478
Molecular FormulaC11H10Br2O4
Molecular Weight366.01 g/mol
Exact Mass363.89
IUPAC Name3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)C(Br)CC(=O)O)c(Br)c1
InChIInChI=1S/C11H10Br2O4/c1-17-6-2-3-7(8(12)4-6)11(16)9(13)5-10(14)15/h2-4,9H,5H2,1H3,(H,14,15)
InChIKeyHFCUVMMCEDPEKC-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.01
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
CID 60787106
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 62931067
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
(2-bromo-4-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 79214245
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
CID 170838148
(2-bromo-5-fluorophenyl)-(2-bromo-4-methoxyphenyl)methanone
CID 60788123
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid (CID 79786478) is 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid is COc1ccc(C(=O)C(Br)CC(=O)O)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is HFCUVMMCEDPEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O4/c1-17-6-2-3-7(8(12)4-6)11(16)9(13)5-10(14)15/h2-4,9H,5H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid?
3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 366.01 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 79786478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).