[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate

C22H20FNO2 — CID 56528308

IUPAC[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(c1cccc(F)c1)c1ccccn1
InChIInChI=1S/C22H20FNO2/c23-19-12-7-11-18(16-19)22(20-13-4-5-15-24-20)26-21(25)14-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-13,15-16,22H,6,10,14H2
InChIKeyWJJUWDFQELZXOU-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.88
Rot. Bonds7

About [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate

[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate (PubChem CID 56528308) has the molecular formula C22H20FNO2 and a molecular weight of 349.41 g/mol. Its IUPAC name is [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
PubChem CID56528308
Molecular FormulaC22H20FNO2
Molecular Weight349.41 g/mol
Exact Mass349.15
IUPAC Name[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(c1cccc(F)c1)c1ccccn1
InChIInChI=1S/C22H20FNO2/c23-19-12-7-11-18(16-19)22(20-13-4-5-15-24-20)26-21(25)14-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-13,15-16,22H,6,10,14H2
InChIKeyWJJUWDFQELZXOU-UHFFFAOYSA-N
XLogP4.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3-fluorophenyl)-pyridin-2-ylmethyl] 3-(4-fluorophenyl)propanoate
CID 56528264
[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-(2-methylindol-1-yl)acetate
CID 56528275
[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate
CID 56528272
[(3-fluorophenyl)-pyridin-2-ylmethyl] 2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 60615686
[(3-fluorophenyl)-pyridin-2-ylmethyl] 6-methoxypyridine-2-carboxylate
CID 71859545
1,2-difluoroethyl 4-phenylbutanoate
CID 141160477
2-(3-fluorophenyl)-3-oxo-6-phenylhexanenitrile
CID 43334507
1-[2-(3-fluorophenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36962476
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 56528338
[(1R)-1-(3-fluorophenoxy)-1-phenylpropan-2-yl] 3-phenylpropanoate
CID 145114643
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 56528329
[phenyl(pyridin-2-yl)methyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137316814

Frequently Asked Questions

What is the IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate?
The IUPAC name of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate (CID 56528308) is [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate.
What is the SMILES notation for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate?
The canonical SMILES for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate is O=C(CCCc1ccccc1)OC(c1cccc(F)c1)c1ccccn1.
What is the InChIKey of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate?
The InChIKey is WJJUWDFQELZXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO2/c23-19-12-7-11-18(16-19)22(20-13-4-5-15-24-20)26-21(25)14-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-13,15-16,22H,6,10,14H2.
What are the key properties of [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate?
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate has a molecular weight of 349.41 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate is sourced from PubChem (CID 56528308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).