2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid

C26H25BrO6 — CID 143007335

IUPAC2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid
SMILESCC(CCOc1ccc(OC(C)C(=O)O)cc1)Oc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C26H25BrO6/c1-17(14-15-31-21-9-11-22(12-10-21)33-18(2)26(29)30)32-24-13-8-20(27)16-23(24)25(28)19-6-4-3-5-7-19/h3-13,16-18H,14-15H2,1-2H3,(H,29,30)
InChIKeyIJSIJIRLBDLMOY-UHFFFAOYSA-N
MW513.38 g/mol
LogP5.77
Rot. Bonds11

About 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid

2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid (PubChem CID 143007335) has the molecular formula C26H25BrO6 and a molecular weight of 513.38 g/mol. Its IUPAC name is 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid
PubChem CID143007335
Molecular FormulaC26H25BrO6
Molecular Weight513.38 g/mol
Exact Mass512.08
IUPAC Name2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid
SMILESCC(CCOc1ccc(OC(C)C(=O)O)cc1)Oc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C26H25BrO6/c1-17(14-15-31-21-9-11-22(12-10-21)33-18(2)26(29)30)32-24-13-8-20(27)16-23(24)25(28)19-6-4-3-5-7-19/h3-13,16-18H,14-15H2,1-2H3,(H,29,30)
InChIKeyIJSIJIRLBDLMOY-UHFFFAOYSA-N
XLogP5.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate
CID 58753967
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
(2S)-2-[4-bromo-2-[1-(2-phenoxyphenyl)pyrazole-4-carbonyl]phenoxy]propanoic acid
CID 11677826
2-[2-(2-benzoyl-4-bromophenoxy)ethyl-methylamino]acetic acid
CID 86079237
2-[4-bromo-2-(1-methylsulfanylpyrazole-4-carbonyl)phenoxy]propanoic acid
CID 67240401
5-bromo-N'-[4-(3-methylbutoxy)benzoyl]-2-(2-phenylethoxy)benzohydrazide
CID 17046444

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid (CID 143007335) is 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid is CC(CCOc1ccc(OC(C)C(=O)O)cc1)Oc1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid?
The InChIKey is IJSIJIRLBDLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO6/c1-17(14-15-31-21-9-11-22(12-10-21)33-18(2)26(29)30)32-24-13-8-20(27)16-23(24)25(28)19-6-4-3-5-7-19/h3-13,16-18H,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid?
2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid has a molecular weight of 513.38 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-benzoyl-4-bromophenoxy)butoxy]phenoxy]propanoic acid is sourced from PubChem (CID 143007335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).