3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid

C23H18F2N2O3 — CID 22558742

IUPAC3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2ccc(F)cc2)c(-c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C23H18F2N2O3/c24-18-5-1-14(2-6-18)13-30-23-19(9-15(10-20(23)25)3-8-22(28)29)16-4-7-21-17(11-16)12-26-27-21/h1-2,4-7,9-12H,3,8,13H2,(H,26,27)(H,28,29)
InChIKeyFXPHFGGCFGWERL-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.10
Rot. Bonds7

About 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid

3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid (PubChem CID 22558742) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
PubChem CID22558742
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2ccc(F)cc2)c(-c2ccc3[nH]ncc3c2)c1
InChIInChI=1S/C23H18F2N2O3/c24-18-5-1-14(2-6-18)13-30-23-19(9-15(10-20(23)25)3-8-22(28)29)16-4-7-21-17(11-16)12-26-27-21/h1-2,4-7,9-12H,3,8,13H2,(H,26,27)(H,28,29)
InChIKeyFXPHFGGCFGWERL-UHFFFAOYSA-N
XLogP5.10
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid (CID 22558742) is 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2ccc(F)cc2)c(-c2ccc3[nH]ncc3c2)c1.
What is the InChIKey of 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
The InChIKey is FXPHFGGCFGWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c24-18-5-1-14(2-6-18)13-30-23-19(9-15(10-20(23)25)3-8-22(28)29)16-4-7-21-17(11-16)12-26-27-21/h1-2,4-7,9-12H,3,8,13H2,(H,26,27)(H,28,29).
What are the key properties of 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid?
3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid has a molecular weight of 408.40 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(4-fluorophenyl)methoxy]-5-(1H-indazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22558742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).