2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid

C15H12BrFO3 — CID 61379280

IUPAC2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H12BrFO3/c1-9-2-4-12(15(18)19)14(6-9)20-8-10-7-11(16)3-5-13(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyFKUGACURHKKPJL-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.17
Rot. Bonds4

About 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid

2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid (PubChem CID 61379280) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid
PubChem CID61379280
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H12BrFO3/c1-9-2-4-12(15(18)19)14(6-9)20-8-10-7-11(16)3-5-13(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyFKUGACURHKKPJL-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
1-[4-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanone
CID 102948055
2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61037590
1-[(5-bromo-2-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 64763343
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylbenzoic acid
CID 106861515
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115962056
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
1-[2-[(5-bromo-2-fluorophenyl)methoxy]-4-methoxyphenyl]ethanone
CID 78978251
2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
CID 104795963
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-(fluoromethoxy)benzoic acid
CID 172802099

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid (CID 61379280) is 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCc2cc(Br)ccc2F)c1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid?
The InChIKey is FKUGACURHKKPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-9-2-4-12(15(18)19)14(6-9)20-8-10-7-11(16)3-5-13(10)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid?
2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid has a molecular weight of 339.16 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 61379280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).