2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid

C24H19FN2O4 — CID 139491165

IUPAC2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
SMILESCCOc1ccc(-c2cccc(Oc3ccc(-c4cn[nH]c4F)cc3C(=O)O)c2)cc1
InChIInChI=1S/C24H19FN2O4/c1-2-30-18-9-6-15(7-10-18)16-4-3-5-19(12-16)31-22-11-8-17(13-20(22)24(28)29)21-14-26-27-23(21)25/h3-14H,2H2,1H3,(H,26,27)(H,28,29)
InChIKeyPVVMAYHLVVMEFW-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.77
Rot. Bonds7

About 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid

2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid (PubChem CID 139491165) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
PubChem CID139491165
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
SMILESCCOc1ccc(-c2cccc(Oc3ccc(-c4cn[nH]c4F)cc3C(=O)O)c2)cc1
InChIInChI=1S/C24H19FN2O4/c1-2-30-18-9-6-15(7-10-18)16-4-3-5-19(12-16)31-22-11-8-17(13-20(22)24(28)29)21-14-26-27-23(21)25/h3-14H,2H2,1H3,(H,26,27)(H,28,29)
InChIKeyPVVMAYHLVVMEFW-UHFFFAOYSA-N
XLogP5.77
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid (CID 139491165) is 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid is CCOc1ccc(-c2cccc(Oc3ccc(-c4cn[nH]c4F)cc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is PVVMAYHLVVMEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4/c1-2-30-18-9-6-15(7-10-18)16-4-3-5-19(12-16)31-22-11-8-17(13-20(22)24(28)29)21-14-26-27-23(21)25/h3-14H,2H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid has a molecular weight of 418.42 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 139491165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).