4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid

C22H18ClFO4 — CID 134156096

IUPAC4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cc(Oc3cccc(F)c3)ccc2Cl)cc1
InChIInChI=1S/C22H18ClFO4/c23-21-11-10-19(28-18-4-1-3-16(24)13-18)14-20(21)15-6-8-17(9-7-15)27-12-2-5-22(25)26/h1,3-4,6-11,13-14H,2,5,12H2,(H,25,26)
InChIKeyLBCCCTCTGHMKOO-UHFFFAOYSA-N
MW400.83 g/mol
LogP6.18
Rot. Bonds8

About 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid

4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid (PubChem CID 134156096) has the molecular formula C22H18ClFO4 and a molecular weight of 400.83 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid
PubChem CID134156096
Molecular FormulaC22H18ClFO4
Molecular Weight400.83 g/mol
Exact Mass400.09
IUPAC Name4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cc(Oc3cccc(F)c3)ccc2Cl)cc1
InChIInChI=1S/C22H18ClFO4/c23-21-11-10-19(28-18-4-1-3-16(24)13-18)14-20(21)15-6-8-17(9-7-15)27-12-2-5-22(25)26/h1,3-4,6-11,13-14H,2,5,12H2,(H,25,26)
InChIKeyLBCCCTCTGHMKOO-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.83
LogP ≤ 56.18
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-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid (CID 134156096) is 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2cc(Oc3cccc(F)c3)ccc2Cl)cc1.
What is the InChIKey of 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid?
The InChIKey is LBCCCTCTGHMKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFO4/c23-21-11-10-19(28-18-4-1-3-16(24)13-18)14-20(21)15-6-8-17(9-7-15)27-12-2-5-22(25)26/h1,3-4,6-11,13-14H,2,5,12H2,(H,25,26).
What are the key properties of 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid?
4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid has a molecular weight of 400.83 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 134156096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).