4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid

C22H20O4 — CID 134134149

IUPAC4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H20O4/c23-22(24)10-5-15-25-19-13-11-17(12-14-19)18-6-4-9-21(16-18)26-20-7-2-1-3-8-20/h1-4,6-9,11-14,16H,5,10,15H2,(H,23,24)
InChIKeyNWBXINDGEUFMJI-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.39
Rot. Bonds8

About 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid

4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid (PubChem CID 134134149) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid
PubChem CID134134149
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H20O4/c23-22(24)10-5-15-25-19-13-11-17(12-14-19)18-6-4-9-21(16-18)26-20-7-2-1-3-8-20/h1-4,6-9,11-14,16H,5,10,15H2,(H,23,24)
InChIKeyNWBXINDGEUFMJI-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid (CID 134134149) is 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid?
The InChIKey is NWBXINDGEUFMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c23-22(24)10-5-15-25-19-13-11-17(12-14-19)18-6-4-9-21(16-18)26-20-7-2-1-3-8-20/h1-4,6-9,11-14,16H,5,10,15H2,(H,23,24).
What are the key properties of 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid?
4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid has a molecular weight of 348.40 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-phenoxyphenyl)phenoxy]butanoic acid is sourced from PubChem (CID 134134149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).