3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid

C16H15FO3 — CID 107119721

IUPAC3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCCc1ccccc1OCc1cccc(C(=O)O)c1F
InChIInChI=1S/C16H15FO3/c1-2-11-6-3-4-9-14(11)20-10-12-7-5-8-13(15(12)17)16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyPZLISPAEKYRZNK-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.67
Rot. Bonds5

About 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid

3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 107119721) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
PubChem CID107119721
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
SMILESCCc1ccccc1OCc1cccc(C(=O)O)c1F
InChIInChI=1S/C16H15FO3/c1-2-11-6-3-4-9-14(11)20-10-12-7-5-8-13(15(12)17)16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyPZLISPAEKYRZNK-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
1-[(2-ethylphenoxy)methyl]-2-fluoro-3-methoxybenzene
CID 104795197
2-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707038
2-[(2-ethylphenoxy)methyl]benzoyl chloride
CID 19755754
2-[2-[(2,3-difluorophenyl)methoxy]phenyl]acetic acid
CID 80742274
2-fluoro-3-(phenylmethoxymethyl)benzoic acid
CID 107119649
2-[(2-ethoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014311
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677
3-[(2-ethylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074333
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-fluoro-3-(prop-2-enoxymethyl)benzoic acid
CID 107119645
3-ethyl-2-fluorobenzenecarboperoxoic acid
CID 22459800

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid (CID 107119721) is 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid is CCc1ccccc1OCc1cccc(C(=O)O)c1F.
What is the InChIKey of 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is PZLISPAEKYRZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3/c1-2-11-6-3-4-9-14(11)20-10-12-7-5-8-13(15(12)17)16(18)19/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid?
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid has a molecular weight of 274.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107119721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).