3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid

C24H27FN2O3 — CID 22558658

IUPAC3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3CCCCC3)ccc21
InChIInChI=1S/C24H27FN2O3/c1-2-27-22-10-9-17(14-18(22)15-26-27)20-12-16(8-11-23(28)29)13-21(25)24(20)30-19-6-4-3-5-7-19/h9-10,12-15,19H,2-8,11H2,1H3,(H,28,29)
InChIKeyPZIVVQXVLWPZCE-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.59
Rot. Bonds7

About 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid

3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid (PubChem CID 22558658) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid
PubChem CID22558658
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid
SMILESCCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3CCCCC3)ccc21
InChIInChI=1S/C24H27FN2O3/c1-2-27-22-10-9-17(14-18(22)15-26-27)20-12-16(8-11-23(28)29)13-21(25)24(20)30-19-6-4-3-5-7-19/h9-10,12-15,19H,2-8,11H2,1H3,(H,28,29)
InChIKeyPZIVVQXVLWPZCE-UHFFFAOYSA-N
XLogP5.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid (CID 22558658) is 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid is CCn1ncc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3CCCCC3)ccc21.
What is the InChIKey of 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid?
The InChIKey is PZIVVQXVLWPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-2-27-22-10-9-17(14-18(22)15-26-27)20-12-16(8-11-23(28)29)13-21(25)24(20)30-19-6-4-3-5-7-19/h9-10,12-15,19H,2-8,11H2,1H3,(H,28,29).
What are the key properties of 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid?
3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid has a molecular weight of 410.49 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclohexyloxy-3-(1-ethylindazol-5-yl)-5-fluorophenyl]propanoic acid is sourced from PubChem (CID 22558658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).