2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid

C17H17FO3 — CID 118967449

IUPAC2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(C)c(OCc2ccccc2C(=O)O)c(F)c1C
InChIInChI=1S/C17H17FO3/c1-10-8-11(2)16(15(18)12(10)3)21-9-13-6-4-5-7-14(13)17(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyPABQJXQCIUOFCP-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.03
Rot. Bonds4

About 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid

2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid (PubChem CID 118967449) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid
PubChem CID118967449
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Name2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid
SMILESCc1cc(C)c(OCc2ccccc2C(=O)O)c(F)c1C
InChIInChI=1S/C17H17FO3/c1-10-8-11(2)16(15(18)12(10)3)21-9-13-6-4-5-7-14(13)17(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyPABQJXQCIUOFCP-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[(2,4,6-triiodophenoxy)methyl]benzoic acid
CID 63416481
2-[(3-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102855411
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-[(5-fluoro-2-methylphenyl)methoxy]-3-methylbenzoic acid
CID 105369808
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
3-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 112612002
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid (CID 118967449) is 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid is Cc1cc(C)c(OCc2ccccc2C(=O)O)c(F)c1C.
What is the InChIKey of 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid?
The InChIKey is PABQJXQCIUOFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-10-8-11(2)16(15(18)12(10)3)21-9-13-6-4-5-7-14(13)17(19)20/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid?
2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 118967449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).