1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one

C28H24FNO2 — CID 157283827

IUPAC1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2cccc(F)c2-c2ccccc2)cc1
InChIInChI=1S/C28H24FNO2/c29-26-9-4-10-27(28(26)24-7-2-1-3-8-24)32-20-23-13-11-21(12-14-23)18-25(31)16-15-22-6-5-17-30-19-22/h1-14,17,19H,15-16,18,20H2
InChIKeyAZZKJPCIRMSLGY-UHFFFAOYSA-N
MW425.50 g/mol
LogP6.21
Rot. Bonds9

About 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 157283827) has the molecular formula C28H24FNO2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID157283827
Molecular FormulaC28H24FNO2
Molecular Weight425.50 g/mol
Exact Mass425.18
IUPAC Name1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2cccc(F)c2-c2ccccc2)cc1
InChIInChI=1S/C28H24FNO2/c29-26-9-4-10-27(28(26)24-7-2-1-3-8-24)32-20-23-13-11-21(12-14-23)18-25(31)16-15-22-6-5-17-30-19-22/h1-14,17,19H,15-16,18,20H2
InChIKeyAZZKJPCIRMSLGY-UHFFFAOYSA-N
XLogP6.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 148635975
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147923950
1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147934548
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
CID 147752746
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 157283827) is 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(COc2cccc(F)c2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is AZZKJPCIRMSLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO2/c29-26-9-4-10-27(28(26)24-7-2-1-3-8-24)32-20-23-13-11-21(12-14-23)18-25(31)16-15-22-6-5-17-30-19-22/h1-14,17,19H,15-16,18,20H2.
What are the key properties of 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 425.50 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 157283827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).