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

C17H14ClF3O4 — CID 134150245

IUPAC4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cc(OC(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H14ClF3O4/c18-15-8-7-13(25-17(19,20)21)10-14(15)11-3-5-12(6-4-11)24-9-1-2-16(22)23/h3-8,10H,1-2,9H2,(H,22,23)
InChIKeyFGXVJHYCASUBMZ-UHFFFAOYSA-N
MW374.74 g/mol
LogP5.15
Rot. Bonds7

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

4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid (PubChem CID 134150245) has the molecular formula C17H14ClF3O4 and a molecular weight of 374.74 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
PubChem CID134150245
Molecular FormulaC17H14ClF3O4
Molecular Weight374.74 g/mol
Exact Mass374.05
IUPAC Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cc(OC(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C17H14ClF3O4/c18-15-8-7-13(25-17(19,20)21)10-14(15)11-3-5-12(6-4-11)24-9-1-2-16(22)23/h3-8,10H,1-2,9H2,(H,22,23)
InChIKeyFGXVJHYCASUBMZ-UHFFFAOYSA-N
XLogP5.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.74
LogP ≤ 55.15
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-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid (CID 134150245) is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2cc(OC(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
The InChIKey is FGXVJHYCASUBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O4/c18-15-8-7-13(25-17(19,20)21)10-14(15)11-3-5-12(6-4-11)24-9-1-2-16(22)23/h3-8,10H,1-2,9H2,(H,22,23).
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid?
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid has a molecular weight of 374.74 g/mol, XLogP of 5.15, 7 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-(trifluoromethoxy)phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 134150245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).