2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid

C25H23BrO3 — CID 15859124

IUPAC2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
SMILESO=C(CC(CCCc1ccccc1)C(=O)O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrO3/c26-23-15-13-20(14-16-23)19-9-11-21(12-10-19)24(27)17-22(25(28)29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-16,22H,4,7-8,17H2,(H,28,29)
InChIKeyJROOKNZYNCGPOL-UHFFFAOYSA-N
MW451.36 g/mol
LogP6.41
Rot. Bonds9

About 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid

2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid (PubChem CID 15859124) has the molecular formula C25H23BrO3 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
PubChem CID15859124
Molecular FormulaC25H23BrO3
Molecular Weight451.36 g/mol
Exact Mass450.08
IUPAC Name2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
SMILESO=C(CC(CCCc1ccccc1)C(=O)O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrO3/c26-23-15-13-20(14-16-23)19-9-11-21(12-10-19)24(27)17-22(25(28)29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-16,22H,4,7-8,17H2,(H,28,29)
InChIKeyJROOKNZYNCGPOL-UHFFFAOYSA-N
XLogP6.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
CID 54453895
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
2-[2-[4-[4-(cyclohexylmethoxy)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 139887948
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
4-(4-bromophenyl)-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
CID 139603747
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
4-bromo-N-[1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
CID 20590871
4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
CID 59064549
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
The IUPAC name of 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid (CID 15859124) is 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid.
What is the SMILES notation for 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
The canonical SMILES for 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid is O=C(CC(CCCc1ccccc1)C(=O)O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
The InChIKey is JROOKNZYNCGPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrO3/c26-23-15-13-20(14-16-23)19-9-11-21(12-10-19)24(27)17-22(25(28)29)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-16,22H,4,7-8,17H2,(H,28,29).
What are the key properties of 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid?
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid has a molecular weight of 451.36 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid is sourced from PubChem (CID 15859124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).