4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid

C17H17ClFNO4S — CID 121447087

IUPAC4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2csc(OC3CCC3)n2)cc1Cl
InChIInChI=1S/C17H17ClFNO4S/c18-12-7-10(8-13(19)16(12)23-6-2-5-15(21)22)14-9-25-17(20-14)24-11-3-1-4-11/h7-9,11H,1-6H2,(H,21,22)
InChIKeyNRIUZWBJOLFZAS-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.78
Rot. Bonds8

About 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid (PubChem CID 121447087) has the molecular formula C17H17ClFNO4S and a molecular weight of 385.84 g/mol. Its IUPAC name is 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid
PubChem CID121447087
Molecular FormulaC17H17ClFNO4S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2csc(OC3CCC3)n2)cc1Cl
InChIInChI=1S/C17H17ClFNO4S/c18-12-7-10(8-13(19)16(12)23-6-2-5-15(21)22)14-9-25-17(20-14)24-11-3-1-4-11/h7-9,11H,1-6H2,(H,21,22)
InChIKeyNRIUZWBJOLFZAS-UHFFFAOYSA-N
XLogP4.78
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid (CID 121447087) is 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2csc(OC3CCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid?
The InChIKey is NRIUZWBJOLFZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S/c18-12-7-10(8-13(19)16(12)23-6-2-5-15(21)22)14-9-25-17(20-14)24-11-3-1-4-11/h7-9,11H,1-6H2,(H,21,22).
What are the key properties of 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid has a molecular weight of 385.84 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(2-cyclobutyloxy-1,3-thiazol-4-yl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).