5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid

C17H15BrO3 — CID 45381625

IUPAC5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrO3/c18-15-8-6-13(7-9-15)16(19)10-14(11-17(20)21)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,20,21)
InChIKeyGLZJNUJIBZKEJY-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.28
Rot. Bonds6

About 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid

5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid (PubChem CID 45381625) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid
PubChem CID45381625
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrO3/c18-15-8-6-13(7-9-15)16(19)10-14(11-17(20)21)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,20,21)
InChIKeyGLZJNUJIBZKEJY-UHFFFAOYSA-N
XLogP4.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Bromobenzoyl)propionic acid
CID 80646
2-(4-Bromobenzoyl)benzoic acid
CID 256062
4-(4'-Bromo(1,1'-biphenyl)-4-yl)-2,4-dioxobutanoic acid
CID 134084
3-(4-bromophenyl)pentanedioic Acid
CID 10684683
2-(4-Bromophenyl)-2-oxoacetic acid
CID 603899
4'-Bromo[1,1'-biphenyl]-2-carboxylic acid
CID 13629283
2-[3-(4-Bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 45381624
5-(4-Iodophenyl)-5-oxo-3-phenylpentanoic acid
CID 45381793
3-(3-Bromo-1,4-dioxonaphthalen-2-yl)propanoic acid
CID 45487236
4-Bromo-alpha-phenylbenzeneacetic acid
CID 3847307
Dimethyl 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioate
CID 254454
2-(4-Bromophenyl)-3-phenylcycloprop-2-ene-1-carboxylic acid
CID 290893

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid (CID 45381625) is 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid is O=C(O)CC(CC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid?
The InChIKey is GLZJNUJIBZKEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c18-15-8-6-13(7-9-15)16(19)10-14(11-17(20)21)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,20,21).
What are the key properties of 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid?
5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid has a molecular weight of 347.21 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 45381625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).