3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid

C16H15BrO3 — CID 54580132

IUPAC3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccccc2Br)cc1
InChIInChI=1S/C16H15BrO3/c17-15-4-2-1-3-13(15)11-20-14-8-5-12(6-9-14)7-10-16(18)19/h1-6,8-9H,7,10-11H2,(H,18,19)
InChIKeyCXZKGBUZPTVWRP-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.05
Rot. Bonds6

About 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid

3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid (PubChem CID 54580132) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid
PubChem CID54580132
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccccc2Br)cc1
InChIInChI=1S/C16H15BrO3/c17-15-4-2-1-3-13(15)11-20-14-8-5-12(6-9-14)7-10-16(18)19/h1-6,8-9H,7,10-11H2,(H,18,19)
InChIKeyCXZKGBUZPTVWRP-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid (CID 54580132) is 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccccc2Br)cc1.
What is the InChIKey of 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is CXZKGBUZPTVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c17-15-4-2-1-3-13(15)11-20-14-8-5-12(6-9-14)7-10-16(18)19/h1-6,8-9H,7,10-11H2,(H,18,19).
What are the key properties of 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid?
3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 335.20 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-bromophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 54580132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).