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

C16H16O3 — CID 20987653

IUPAC3-[(2-ethylphenoxy)methyl]benzoic acid
SMILESCCc1ccccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16O3/c1-2-13-7-3-4-9-15(13)19-11-12-6-5-8-14(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyPPGGETJRDHQVKG-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.53
Rot. Bonds5

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

3-[(2-ethylphenoxy)methyl]benzoic acid (PubChem CID 20987653) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[(2-ethylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-ethylphenoxy)methyl]benzoic acid
PubChem CID20987653
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-[(2-ethylphenoxy)methyl]benzoic acid
SMILESCCc1ccccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H16O3/c1-2-13-7-3-4-9-15(13)19-11-12-6-5-8-14(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyPPGGETJRDHQVKG-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
3-[(2-carbamoylphenoxy)methyl]benzoic acid
CID 24691110
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 113435752
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
1-[3-[(2-ethylphenoxy)methyl]phenyl]-N,N-dimethylmethanamine
CID 52935326
5-[(2-ethylphenoxy)methyl]furan-3-carboxylic acid
CID 55055885
3-[[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]methyl]benzoic acid
CID 83967634
3-[(4-ethylphenyl)methoxymethyl]benzoic acid
CID 130382133
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(2-ethylphenoxy)methyl]benzoic acid (CID 20987653) is 3-[(2-ethylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-ethylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(2-ethylphenoxy)methyl]benzoic acid is CCc1ccccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-ethylphenoxy)methyl]benzoic acid?
The InChIKey is PPGGETJRDHQVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-2-13-7-3-4-9-15(13)19-11-12-6-5-8-14(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18).
What are the key properties of 3-[(2-ethylphenoxy)methyl]benzoic acid?
3-[(2-ethylphenoxy)methyl]benzoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.53, 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]benzoic acid is sourced from PubChem (CID 20987653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).