2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid

C18H17FO5 — CID 19004356

IUPAC2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCCCCOc2cccc(F)c2)cc1
InChIInChI=1S/C18H17FO5/c19-14-4-3-5-16(12-14)24-11-2-1-10-23-15-8-6-13(7-9-15)17(20)18(21)22/h3-9,12H,1-2,10-11H2,(H,21,22)
InChIKeyYWADBNAWGMKXJR-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.33
Rot. Bonds9

About 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid

2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid (PubChem CID 19004356) has the molecular formula C18H17FO5 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid
PubChem CID19004356
Molecular FormulaC18H17FO5
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCCCCOc2cccc(F)c2)cc1
InChIInChI=1S/C18H17FO5/c19-14-4-3-5-16(12-14)24-11-2-1-10-23-15-8-6-13(7-9-15)17(20)18(21)22/h3-9,12H,1-2,10-11H2,(H,21,22)
InChIKeyYWADBNAWGMKXJR-UHFFFAOYSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid (CID 19004356) is 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(OCCCCOc2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid?
The InChIKey is YWADBNAWGMKXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5/c19-14-4-3-5-16(12-14)24-11-2-1-10-23-15-8-6-13(7-9-15)17(20)18(21)22/h3-9,12H,1-2,10-11H2,(H,21,22).
What are the key properties of 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid?
2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid has a molecular weight of 332.33 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-fluorophenoxy)butoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 19004356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).