2-[2-(4-bromophenyl)ethyl]benzoic acid

C15H13BrO2 — CID 11449587

IUPAC2-[2-(4-bromophenyl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1ccc(Br)cc1
InChIInChI=1S/C15H13BrO2/c16-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)15(17)18/h1-4,6-7,9-10H,5,8H2,(H,17,18)
InChIKeyIWJYTHFNMHRKKP-UHFFFAOYSA-N
MW305.17 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-(4-bromophenyl)ethyl]benzoic acid

2-[2-(4-bromophenyl)ethyl]benzoic acid (PubChem CID 11449587) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)ethyl]benzoic acid
PubChem CID11449587
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Name2-[2-(4-bromophenyl)ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1ccc(Br)cc1
InChIInChI=1S/C15H13BrO2/c16-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)15(17)18/h1-4,6-7,9-10H,5,8H2,(H,17,18)
InChIKeyIWJYTHFNMHRKKP-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
2-[3-(4-ethylphenyl)propyl]benzoic acid
CID 54190644
2-oxo-2-[2-(2-phenylethyl)phenyl]acetic acid
CID 19024124
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
2-[2-(4-decoxyphenyl)ethyl]benzoic acid
CID 67616913
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[2-[4-(4-methyl-N-sulfinoanilino)phenyl]ethyl]benzoic acid
CID 68688661
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-bromo-4-(4-bromophenyl)butanoic acid
CID 84604623

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)ethyl]benzoic acid?
The IUPAC name of 2-[2-(4-bromophenyl)ethyl]benzoic acid (CID 11449587) is 2-[2-(4-bromophenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)ethyl]benzoic acid is O=C(O)c1ccccc1CCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)ethyl]benzoic acid?
The InChIKey is IWJYTHFNMHRKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c16-13-9-6-11(7-10-13)5-8-12-3-1-2-4-14(12)15(17)18/h1-4,6-7,9-10H,5,8H2,(H,17,18).
What are the key properties of 2-[2-(4-bromophenyl)ethyl]benzoic acid?
2-[2-(4-bromophenyl)ethyl]benzoic acid has a molecular weight of 305.17 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)ethyl]benzoic acid is sourced from PubChem (CID 11449587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).