3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid

C22H20O4 — CID 51349861

IUPAC3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESC1=CC=C(C=C1)OC2=CC=C(C=C2)COC3=CC=C(C=C3)CCC(=O)O
InChIInChI=1S/C22H20O4/c23-22(24)15-10-17-6-11-19(12-7-17)25-16-18-8-13-21(14-9-18)26-20-4-2-1-3-5-20/h1-9,11-14H,10,15-16H2,(H,23,24)
InChIKeyRJIGUHHUXAXYRM-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.70
Rot. Bonds8

About 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid

3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid (PubChem CID 51349861) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid
PubChem CID51349861
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESC1=CC=C(C=C1)OC2=CC=C(C=C2)COC3=CC=C(C=C3)CCC(=O)O
InChIInChI=1S/C22H20O4/c23-22(24)15-10-17-6-11-19(12-7-17)25-16-18-8-13-21(14-9-18)26-20-4-2-1-3-5-20/h1-9,11-14H,10,15-16H2,(H,23,24)
InChIKeyRJIGUHHUXAXYRM-UHFFFAOYSA-N
XLogP4.70
TPSA55.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity402

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid?
The IUPAC name of 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid (CID 51349861) is 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid?
The canonical SMILES for 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid is C1=CC=C(C=C1)OC2=CC=C(C=C2)COC3=CC=C(C=C3)CCC(=O)O.
What is the InChIKey of 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid?
The InChIKey is RJIGUHHUXAXYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c23-22(24)15-10-17-6-11-19(12-7-17)25-16-18-8-13-21(14-9-18)26-20-4-2-1-3-5-20/h1-9,11-14H,10,15-16H2,(H,23,24).
What are the key properties of 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid?
3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid has a molecular weight of 348.40 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-{4-[(4-Phenoxybenzyl)oxy]phenyl}propanoic Acid is sourced from PubChem (CID 51349861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).