4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid

C18H14F4O4 — CID 12056885

IUPAC4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C18H14F4O4/c19-17(20)18(21,22)26-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15(23)9-10-16(24)25/h1-8,17H,9-10H2,(H,24,25)
InChIKeyYLZBOEDPRWATCC-UHFFFAOYSA-N
MW370.30 g/mol
LogP4.64
Rot. Bonds8

About 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid

4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid (PubChem CID 12056885) has the molecular formula C18H14F4O4 and a molecular weight of 370.30 g/mol. Its IUPAC name is 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid
PubChem CID12056885
Molecular FormulaC18H14F4O4
Molecular Weight370.30 g/mol
Exact Mass370.08
IUPAC Name4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid
SMILESO=C(O)CCC(=O)c1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C18H14F4O4/c19-17(20)18(21,22)26-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15(23)9-10-16(24)25/h1-8,17H,9-10H2,(H,24,25)
InChIKeyYLZBOEDPRWATCC-UHFFFAOYSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid (CID 12056885) is 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid is O=C(O)CCC(=O)c1ccc(-c2ccc(OC(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid?
The InChIKey is YLZBOEDPRWATCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4O4/c19-17(20)18(21,22)26-14-7-5-12(6-8-14)11-1-3-13(4-2-11)15(23)9-10-16(24)25/h1-8,17H,9-10H2,(H,24,25).
What are the key properties of 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid?
4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid has a molecular weight of 370.30 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 12056885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).