1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate

C25H25BrO3 — CID 174413839

IUPAC1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
SMILESCCCCOC(=O)C(Br)C(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H15BrO3.C12H10/c1-2-3-9-17-13(16)11(14)12(15)10-7-5-4-6-8-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-8,11H,2-3,9H2,1H3;1-10H
InChIKeyUBYZSPYFZDHSLN-UHFFFAOYSA-N
MW453.38 g/mol
LogP6.33
Rot. Bonds7

About 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate

1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate (PubChem CID 174413839) has the molecular formula C25H25BrO3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
PubChem CID174413839
Molecular FormulaC25H25BrO3
Molecular Weight453.38 g/mol
Exact Mass452.10
IUPAC Name1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
SMILESCCCCOC(=O)C(Br)C(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H15BrO3.C12H10/c1-2-3-9-17-13(16)11(14)12(15)10-7-5-4-6-8-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-8,11H,2-3,9H2,1H3;1-10H
InChIKeyUBYZSPYFZDHSLN-UHFFFAOYSA-N
XLogP6.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;butyl benzoate
CID 67401065
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
butyl 2-benzoyl-4-oxo-4-phenylbutanoate
CID 101230883
(111C)butyl benzoate
CID 11994383
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
octyl 3-amino-2-benzoylbutanoate
CID 70159513
dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
CID 18344467
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate?
The IUPAC name of 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate (CID 174413839) is 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate.
What is the SMILES notation for 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate?
The canonical SMILES for 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate is CCCCOC(=O)C(Br)C(=O)c1ccccc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate?
The InChIKey is UBYZSPYFZDHSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3.C12H10/c1-2-3-9-17-13(16)11(14)12(15)10-7-5-4-6-8-10;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-8,11H,2-3,9H2,1H3;1-10H.
What are the key properties of 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate?
1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate has a molecular weight of 453.38 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 174413839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).