3-(phenoxymethyl)benzoic acid

C14H12O3 — CID 3729884

IUPAC3-(phenoxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
InChIKeyURLYREZIPSJJQU-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.96
Rot. Bonds4

About 3-(phenoxymethyl)benzoic acid

3-(phenoxymethyl)benzoic acid (PubChem CID 3729884) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(phenoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(phenoxymethyl)benzoic acid
PubChem CID3729884
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name3-(phenoxymethyl)benzoic acid
SMILESO=C(O)c1cccc(COc2ccccc2)c1
InChIInChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
InChIKeyURLYREZIPSJJQU-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Propylparaben
CID 7175
Butylparaben
CID 7184
Ethylparaben
CID 8434
3-Phenoxybenzoic acid
CID 19539
Salsalate
CID 5161
Benzyl 4-Hydroxybenzoate
CID 7180
Phenyl Salicylate
CID 8361
4-Methoxybenzoic Acid
CID 7478
Phenyl benzoate
CID 7169
Ethyl anisate
CID 60979
4-Phenoxybenzoic acid
CID 75182
4-Fluoro-3-phenoxybenzoic acid
CID 157032

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)benzoic acid?
The IUPAC name of 3-(phenoxymethyl)benzoic acid (CID 3729884) is 3-(phenoxymethyl)benzoic acid.
What is the SMILES notation for 3-(phenoxymethyl)benzoic acid?
The canonical SMILES for 3-(phenoxymethyl)benzoic acid is O=C(O)c1cccc(COc2ccccc2)c1.
What is the InChIKey of 3-(phenoxymethyl)benzoic acid?
The InChIKey is URLYREZIPSJJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16).
What are the key properties of 3-(phenoxymethyl)benzoic acid?
3-(phenoxymethyl)benzoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)benzoic acid is sourced from PubChem (CID 3729884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).