4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid

C16H15FO3 — CID 107675339

IUPAC4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid
SMILESCc1ccc(C)c(COc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H15FO3/c1-10-3-4-11(2)12(7-10)9-20-13-5-6-14(16(18)19)15(17)8-13/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyNJZJHUKWOQWXHD-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.72
Rot. Bonds4

About 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid

4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid (PubChem CID 107675339) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid
PubChem CID107675339
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid
SMILESCc1ccc(C)c(COc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C16H15FO3/c1-10-3-4-11(2)12(7-10)9-20-13-5-6-14(16(18)19)15(17)8-13/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyNJZJHUKWOQWXHD-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
2-fluoro-4-[(4-methylphenyl)methoxy]benzoic acid;[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol
CID 158646614
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid
CID 118501542
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile
CID 78952741
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
4-fluoro-2-[(4-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 104637832
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
2-fluoro-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 107677373

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid (CID 107675339) is 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid is Cc1ccc(C)c(COc2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid?
The InChIKey is NJZJHUKWOQWXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3/c1-10-3-4-11(2)12(7-10)9-20-13-5-6-14(16(18)19)15(17)8-13/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid?
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid has a molecular weight of 274.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 107675339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).