3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid

C24H28Br2O4 — CID 57201648

IUPAC3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
SMILESCC(C)Cc1ccc(C(=O)C(Br)(Br)C(O)(C(=O)O)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C24H28Br2O4/c1-15(2)13-17-5-9-19(10-6-17)21(27)24(25,26)23(30,22(28)29)20-11-7-18(8-12-20)14-16(3)4/h5-12,15-16,30H,13-14H2,1-4H3,(H,28,29)
InChIKeyAZBBYPHRNLCHJR-UHFFFAOYSA-N
MW540.29 g/mol
LogP5.72
Rot. Bonds9

About 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid

3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid (PubChem CID 57201648) has the molecular formula C24H28Br2O4 and a molecular weight of 540.29 g/mol. Its IUPAC name is 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
PubChem CID57201648
Molecular FormulaC24H28Br2O4
Molecular Weight540.29 g/mol
Exact Mass538.04
IUPAC Name3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid
SMILESCC(C)Cc1ccc(C(=O)C(Br)(Br)C(O)(C(=O)O)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C24H28Br2O4/c1-15(2)13-17-5-9-19(10-6-17)21(27)24(25,26)23(30,22(28)29)20-11-7-18(8-12-20)14-16(3)4/h5-12,15-16,30H,13-14H2,1-4H3,(H,28,29)
InChIKeyAZBBYPHRNLCHJR-UHFFFAOYSA-N
XLogP5.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.29
LogP ≤ 55.72
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

2-bromo-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
amino 4-(2-methylpropyl)benzoate
CID 163714335
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
CID 62395639
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
3-cyclopropyl-3-hydroxy-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 112507671
2-ethyl-2-hydroxy-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79304173

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid (CID 57201648) is 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid is CC(C)Cc1ccc(C(=O)C(Br)(Br)C(O)(C(=O)O)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
The InChIKey is AZBBYPHRNLCHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2O4/c1-15(2)13-17-5-9-19(10-6-17)21(27)24(25,26)23(30,22(28)29)20-11-7-18(8-12-20)14-16(3)4/h5-12,15-16,30H,13-14H2,1-4H3,(H,28,29).
What are the key properties of 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid?
3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid has a molecular weight of 540.29 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-2-hydroxy-2,4-bis[4-(2-methylpropyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 57201648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).