5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid

C16H15FO3 — CID 107881075

IUPAC5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCc1ccc(C)c(OCc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C16H15FO3/c1-10-3-4-11(2)15(7-10)20-9-12-5-6-14(17)13(8-12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyDLPJGFZFBRPVSW-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.72
Rot. Bonds4

About 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid

5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 107881075) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
PubChem CID107881075
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCc1ccc(C)c(OCc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C16H15FO3/c1-10-3-4-11(2)15(7-10)20-9-12-5-6-14(17)13(8-12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyDLPJGFZFBRPVSW-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-[(3-bromo-4-fluorophenyl)methoxy]-4-methylbenzoic acid
CID 61037590
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
5-[(2-ethyl-6-methyl-3-pyridinyl)oxymethyl]-2-fluorobenzoic acid
CID 107881290
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
5-[(2-bromo-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881036
5-[(2-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881254
5-[(4-chloro-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339281
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid (CID 107881075) is 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid is Cc1ccc(C)c(OCc2ccc(F)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is DLPJGFZFBRPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3/c1-10-3-4-11(2)15(7-10)20-9-12-5-6-14(17)13(8-12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid?
5-[(2,5-dimethylphenoxy)methyl]-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 5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107881075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).