3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid

C22H20O4 — CID 51349861

IUPAC3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1
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
LogP5.08
Rot. Bonds8

About 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid

3-[4-[(4-phenoxyphenyl)methoxy]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-phenoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID51349861
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1
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
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid (CID 51349861) is 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[(4-phenoxyphenyl)methoxy]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-phenoxyphenyl)methoxy]phenyl]propanoic acid?
3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 348.40 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-phenoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 51349861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).