2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid

C15H12BrFO3 — CID 61037590

IUPAC2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H12BrFO3/c1-9-2-4-11(15(18)19)14(6-9)20-8-10-3-5-13(17)12(16)7-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyNUQNMNKSQBABEN-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.17
Rot. Bonds4

About 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid

2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid (PubChem CID 61037590) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
PubChem CID61037590
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H12BrFO3/c1-9-2-4-11(15(18)19)14(6-9)20-8-10-3-5-13(17)12(16)7-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyNUQNMNKSQBABEN-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-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzoic acid
CID 107014211
4-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 106954773
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107881075
2-[(5-bromo-2-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61379280
5-amino-2-[(3-bromo-4-fluorophenyl)methoxy]benzoic acid
CID 43379961
4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 106794003
2-[(3-bromo-4-methoxyphenyl)methoxy]-4-chlorobenzoic acid
CID 45286799
1-[(3-bromo-4-fluorophenyl)methoxy]-2-tert-butyl-4-methylbenzene
CID 63456690
2-[(5-bromo-3-pyridinyl)methoxy]-4-methylbenzoic acid
CID 104795963
2-(3-bromo-4-fluorophenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790005
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
2-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 61379650

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid (CID 61037590) is 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid?
The InChIKey is NUQNMNKSQBABEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-9-2-4-11(15(18)19)14(6-9)20-8-10-3-5-13(17)12(16)7-10/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid?
2-[(3-bromo-4-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-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid is sourced from PubChem (CID 61037590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).