2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid

C22H17FN2O3 — CID 139491227

IUPAC2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
SMILESCCc1cc(Oc2ccc(-c3cn[nH]c3F)cc2C(=O)O)cc2ccccc12
InChIInChI=1S/C22H17FN2O3/c1-2-13-9-16(10-14-5-3-4-6-17(13)14)28-20-8-7-15(11-18(20)22(26)27)19-12-24-25-21(19)23/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyFMWOHEYKAWZUDR-UHFFFAOYSA-N
MW376.39 g/mol
LogP5.42
Rot. Bonds5

About 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid

2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid (PubChem CID 139491227) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
PubChem CID139491227
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
SMILESCCc1cc(Oc2ccc(-c3cn[nH]c3F)cc2C(=O)O)cc2ccccc12
InChIInChI=1S/C22H17FN2O3/c1-2-13-9-16(10-14-5-3-4-6-17(13)14)28-20-8-7-15(11-18(20)22(26)27)19-12-24-25-21(19)23/h3-12H,2H2,1H3,(H,24,25)(H,26,27)
InChIKeyFMWOHEYKAWZUDR-UHFFFAOYSA-N
XLogP5.42
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid (CID 139491227) is 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid is CCc1cc(Oc2ccc(-c3cn[nH]c3F)cc2C(=O)O)cc2ccccc12.
What is the InChIKey of 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is FMWOHEYKAWZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3/c1-2-13-9-16(10-14-5-3-4-6-17(13)14)28-20-8-7-15(11-18(20)22(26)27)19-12-24-25-21(19)23/h3-12H,2H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid has a molecular weight of 376.39 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylnaphthalen-2-yl)oxy-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 139491227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).