3-[(4-ethoxyphenoxy)methyl]benzoic acid

C16H16O4 — CID 891145

IUPAC3-[(4-ethoxyphenoxy)methyl]benzoic acid
SMILESCCOc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16O4/c1-2-19-14-6-8-15(9-7-14)20-11-12-4-3-5-13(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyDQKJOHPFSRRCND-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.36
Rot. Bonds6

About 3-[(4-ethoxyphenoxy)methyl]benzoic acid

3-[(4-ethoxyphenoxy)methyl]benzoic acid (PubChem CID 891145) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[(4-ethoxyphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-ethoxyphenoxy)methyl]benzoic acid
PubChem CID891145
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3-[(4-ethoxyphenoxy)methyl]benzoic acid
SMILESCCOc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16O4/c1-2-19-14-6-8-15(9-7-14)20-11-12-4-3-5-13(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyDQKJOHPFSRRCND-UHFFFAOYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(4-ethoxyphenoxy)methyl]benzoic acid (CID 891145) is 3-[(4-ethoxyphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-ethoxyphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(4-ethoxyphenoxy)methyl]benzoic acid is CCOc1ccc(OCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenoxy)methyl]benzoic acid?
The InChIKey is DQKJOHPFSRRCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-2-19-14-6-8-15(9-7-14)20-11-12-4-3-5-13(10-12)16(17)18/h3-10H,2,11H2,1H3,(H,17,18).
What are the key properties of 3-[(4-ethoxyphenoxy)methyl]benzoic acid?
3-[(4-ethoxyphenoxy)methyl]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenoxy)methyl]benzoic acid is sourced from PubChem (CID 891145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).