4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid

C18H19FO4 — CID 134133675

IUPAC4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid
SMILESCCOc1ccc(F)c(-c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C18H19FO4/c1-2-22-15-9-10-17(19)16(12-15)13-5-7-14(8-6-13)23-11-3-4-18(20)21/h5-10,12H,2-4,11H2,1H3,(H,20,21)
InChIKeyLWCNQNBJWIHKEA-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.14
Rot. Bonds8

About 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid

4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid (PubChem CID 134133675) has the molecular formula C18H19FO4 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid
PubChem CID134133675
Molecular FormulaC18H19FO4
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid
SMILESCCOc1ccc(F)c(-c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C18H19FO4/c1-2-22-15-9-10-17(19)16(12-15)13-5-7-14(8-6-13)23-11-3-4-18(20)21/h5-10,12H,2-4,11H2,1H3,(H,20,21)
InChIKeyLWCNQNBJWIHKEA-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.14
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-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid (CID 134133675) is 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid is CCOc1ccc(F)c(-c2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid?
The InChIKey is LWCNQNBJWIHKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4/c1-2-22-15-9-10-17(19)16(12-15)13-5-7-14(8-6-13)23-11-3-4-18(20)21/h5-10,12H,2-4,11H2,1H3,(H,20,21).
What are the key properties of 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid?
4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid has a molecular weight of 318.34 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-ethoxy-2-fluorophenyl)phenoxy]butanoic acid is sourced from PubChem (CID 134133675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).