3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid

C26H24ClFN2O2 — CID 156595867

IUPAC3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid
SMILESCCC(c1ccc(F)cc1Cl)C(c1ccc(CCC(=O)O)cc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H24ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-4,6-11,13-15,21,26H,2,5,12H2,1H3,(H,29,30)(H,31,32)
InChIKeyHUIISQOWOMTRKV-UHFFFAOYSA-N
MW450.94 g/mol
LogP6.70
Rot. Bonds8

About 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid

3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid (PubChem CID 156595867) has the molecular formula C26H24ClFN2O2 and a molecular weight of 450.94 g/mol. Its IUPAC name is 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid
PubChem CID156595867
Molecular FormulaC26H24ClFN2O2
Molecular Weight450.94 g/mol
Exact Mass450.15
IUPAC Name3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid
SMILESCCC(c1ccc(F)cc1Cl)C(c1ccc(CCC(=O)O)cc1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H24ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-4,6-11,13-15,21,26H,2,5,12H2,1H3,(H,29,30)(H,31,32)
InChIKeyHUIISQOWOMTRKV-UHFFFAOYSA-N
XLogP6.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.94
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid (CID 156595867) is 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid is CCC(c1ccc(F)cc1Cl)C(c1ccc(CCC(=O)O)cc1)c1ccc2[nH]ncc2c1.
What is the InChIKey of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid?
The InChIKey is HUIISQOWOMTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-4,6-11,13-15,21,26H,2,5,12H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid?
3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid has a molecular weight of 450.94 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)butyl]phenyl]propanoic acid is sourced from PubChem (CID 156595867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).