4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid

C21H20ClFN2O4 — CID 121447544

IUPAC4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-n2ncc3ccc(OC4CCC4)cc32)cc1Cl
InChIInChI=1S/C21H20ClFN2O4/c22-17-9-14(10-18(23)21(17)28-8-2-5-20(26)27)25-19-11-16(29-15-3-1-4-15)7-6-13(19)12-24-25/h6-7,9-12,15H,1-5,8H2,(H,26,27)
InChIKeyXTUQPZZXCKDMGP-UHFFFAOYSA-N
MW418.85 g/mol
LogP4.99
Rot. Bonds8

About 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid (PubChem CID 121447544) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid
PubChem CID121447544
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-n2ncc3ccc(OC4CCC4)cc32)cc1Cl
InChIInChI=1S/C21H20ClFN2O4/c22-17-9-14(10-18(23)21(17)28-8-2-5-20(26)27)25-19-11-16(29-15-3-1-4-15)7-6-13(19)12-24-25/h6-7,9-12,15H,1-5,8H2,(H,26,27)
InChIKeyXTUQPZZXCKDMGP-UHFFFAOYSA-N
XLogP4.99
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 54.99
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-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid (CID 121447544) is 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-n2ncc3ccc(OC4CCC4)cc32)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid?
The InChIKey is XTUQPZZXCKDMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-17-9-14(10-18(23)21(17)28-8-2-5-20(26)27)25-19-11-16(29-15-3-1-4-15)7-6-13(19)12-24-25/h6-7,9-12,15H,1-5,8H2,(H,26,27).
What are the key properties of 4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid has a molecular weight of 418.85 g/mol, XLogP of 4.99, 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-(6-cyclobutyloxyindazol-1-yl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).