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

C24H19FN2O3 — CID 139491223

IUPAC2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
SMILESCc1cc(C)cc(-c2cccc(Oc3ccc(-c4cn[nH]c4F)cc3C(=O)O)c2)c1
InChIInChI=1S/C24H19FN2O3/c1-14-8-15(2)10-18(9-14)16-4-3-5-19(11-16)30-22-7-6-17(12-20(22)24(28)29)21-13-26-27-23(21)25/h3-13H,1-2H3,(H,26,27)(H,28,29)
InChIKeyICPCXMLWFWDKCY-UHFFFAOYSA-N
MW402.43 g/mol
LogP5.99
Rot. Bonds5

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

2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid (PubChem CID 139491223) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
PubChem CID139491223
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid
SMILESCc1cc(C)cc(-c2cccc(Oc3ccc(-c4cn[nH]c4F)cc3C(=O)O)c2)c1
InChIInChI=1S/C24H19FN2O3/c1-14-8-15(2)10-18(9-14)16-4-3-5-19(11-16)30-22-7-6-17(12-20(22)24(28)29)21-13-26-27-23(21)25/h3-13H,1-2H3,(H,26,27)(H,28,29)
InChIKeyICPCXMLWFWDKCY-UHFFFAOYSA-N
XLogP5.99
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid (CID 139491223) is 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid is Cc1cc(C)cc(-c2cccc(Oc3ccc(-c4cn[nH]c4F)cc3C(=O)O)c2)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
The InChIKey is ICPCXMLWFWDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-14-8-15(2)10-18(9-14)16-4-3-5-19(11-16)30-22-7-6-17(12-20(22)24(28)29)21-13-26-27-23(21)25/h3-13H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid?
2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid has a molecular weight of 402.43 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 139491223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).