methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate

C23H17FN2O3 — CID 155459434

IUPACmethyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H17FN2O3/c1-28-23(27)19-13-17(20-14-25-26-22(20)24)10-11-21(19)29-18-9-5-8-16(12-18)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,26)
InChIKeyKDOFQUZKNVAODP-UHFFFAOYSA-N
MW388.40 g/mol
LogP5.46
Rot. Bonds5

About methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate

methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate (PubChem CID 155459434) has the molecular formula C23H17FN2O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate
PubChem CID155459434
Molecular FormulaC23H17FN2O3
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Namemethyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate
SMILESCOC(=O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H17FN2O3/c1-28-23(27)19-13-17(20-14-25-26-22(20)24)10-11-21(19)29-18-9-5-8-16(12-18)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,26)
InChIKeyKDOFQUZKNVAODP-UHFFFAOYSA-N
XLogP5.46
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate?
The IUPAC name of methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate (CID 155459434) is methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate.
What is the SMILES notation for methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate?
The canonical SMILES for methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate is COC(=O)c1cc(-c2cn[nH]c2F)ccc1Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate?
The InChIKey is KDOFQUZKNVAODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3/c1-28-23(27)19-13-17(20-14-25-26-22(20)24)10-11-21(19)29-18-9-5-8-16(12-18)15-6-3-2-4-7-15/h2-14H,1H3,(H,25,26).
What are the key properties of methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate?
methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate has a molecular weight of 388.40 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-fluoro-1H-pyrazol-4-yl)-2-(3-phenylphenoxy)benzoate is sourced from PubChem (CID 155459434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).