4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid

C16H12Br2O3 — CID 141312200

IUPAC4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O3/c17-11-3-1-10(2-4-11)13-6-5-12(18)9-14(13)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyMUQBWMDMRFVZOI-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.93
Rot. Bonds5

About 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid

4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid (PubChem CID 141312200) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid
PubChem CID141312200
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C16H12Br2O3/c17-11-3-1-10(2-4-11)13-6-5-12(18)9-14(13)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyMUQBWMDMRFVZOI-UHFFFAOYSA-N
XLogP4.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(4-bromophenyl)benzoic acid;hydrochloride
CID 138584228
4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051290
1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
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4-[2-(3,4-dichlorophenyl)phenyl]-4-oxobutanoic acid
CID 54491823
4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-oxobutanoic acid
CID 62381373
4-bromo-1,2-bis(4-bromophenyl)benzene
CID 54378809
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
1-(5-bromo-2-methylphenyl)pentane-1,4-dione
CID 83556651
1-(2,5-dibromophenyl)-4-phenylbutan-1-one
CID 114969935
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
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CID 798246
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid (CID 141312200) is 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(Br)ccc1-c1ccc(Br)cc1.
What is the InChIKey of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is MUQBWMDMRFVZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c17-11-3-1-10(2-4-11)13-6-5-12(18)9-14(13)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid?
4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 412.08 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(4-bromophenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 141312200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).