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

C25H21FN2O3 — CID 155459512

IUPACmethyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C25H21FN2O3/c1-15-9-16(2)11-19(10-15)17-5-4-6-20(12-17)31-23-8-7-18(13-21(23)25(29)30-3)22-14-27-28-24(22)26/h4-14H,1-3H3,(H,27,28)
InChIKeyIHKDKIVQRUSJJO-UHFFFAOYSA-N
MW416.45 g/mol
LogP6.08
Rot. Bonds5

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

methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate (PubChem CID 155459512) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate
PubChem CID155459512
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Namemethyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2cc(C)cc(C)c2)c1
InChIInChI=1S/C25H21FN2O3/c1-15-9-16(2)11-19(10-15)17-5-4-6-20(12-17)31-23-8-7-18(13-21(23)25(29)30-3)22-14-27-28-24(22)26/h4-14H,1-3H3,(H,27,28)
InChIKeyIHKDKIVQRUSJJO-UHFFFAOYSA-N
XLogP6.08
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate (CID 155459512) is methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate is COC(=O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2cc(C)cc(C)c2)c1.
What is the InChIKey of methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate?
The InChIKey is IHKDKIVQRUSJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-15-9-16(2)11-19(10-15)17-5-4-6-20(12-17)31-23-8-7-18(13-21(23)25(29)30-3)22-14-27-28-24(22)26/h4-14H,1-3H3,(H,27,28).
What are the key properties of methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate?
methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate has a molecular weight of 416.45 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,5-dimethylphenyl)phenoxy]-5-(5-fluoro-1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 155459512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).