2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid

C14H16Br2O4 — CID 170340891

IUPAC2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
SMILESCC(Br)(Cc1ccc(CC(C)(Br)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H16Br2O4/c1-13(15,11(17)18)7-9-3-5-10(6-4-9)8-14(2,16)12(19)20/h3-6H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNNMFJPRLQVVANU-UHFFFAOYSA-N
MW408.09 g/mol
LogP3.25
Rot. Bonds6

About 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid

2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid (PubChem CID 170340891) has the molecular formula C14H16Br2O4 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
PubChem CID170340891
Molecular FormulaC14H16Br2O4
Molecular Weight408.09 g/mol
Exact Mass405.94
IUPAC Name2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
SMILESCC(Br)(Cc1ccc(CC(C)(Br)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H16Br2O4/c1-13(15,11(17)18)7-9-3-5-10(6-4-9)8-14(2,16)12(19)20/h3-6H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNNMFJPRLQVVANU-UHFFFAOYSA-N
XLogP3.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-(furan-2-yl)-2-methylpropanoic acid
CID 67609490
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639410
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid
CID 123948298
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid (CID 170340891) is 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid is CC(Br)(Cc1ccc(CC(C)(Br)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid?
The InChIKey is NNMFJPRLQVVANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O4/c1-13(15,11(17)18)7-9-3-5-10(6-4-9)8-14(2,16)12(19)20/h3-6H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid?
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid has a molecular weight of 408.09 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 170340891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).